69584561 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 18 18 19 19 19 20 20 20 21 21 21 22 23 24 24 24 25 25 26 26 27 27 28 28 29 30 30 31 32 33 34 34 35 35 36 36 37 37 38 39 40 41 41 42 42 42 43 43 29 33 26 34 27 40 40 31 33 7 8 44 45 9 46 47 10 48 49 11 50 51 12 52 53 13 54 55 14 56 57 15 58 59 16 17 60 61 62 22 63 23 64 19 21 65 66 24 67 68 22 23 25 26 69 70 73 74 27 71 72 28 30 75 76 77 78 29 79 31 32 80 32 81 35 36 37 38 39 38 82 39 83 84 85 41 42 43 86 87 88 89 90 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 15.0706 19.6542 24.6542 26.1542 15.0706 6.3301 5.4641 7.1962 4.5981 8.0622 3.732 8.9282 2.866 9.7942 2 9.7942 10.6603 21.6542 22.6542 11.5263 21.1542 10.6603 11.5263 23.1542 12.3923 20.1542 24.1542 13.2583 14.1244 12.3923 14.1244 13.2583 15.6542 18.6542 16.6542 18.1542 18.1542 17.1542 17.1542 25.6542 26.1542 27.1542 25.6542 5.9316 6.7287 5.8626 5.0656 7.5947 6.7976 4.1996 4.9966 7.6636 8.4607 4.1306 3.3335 9.3267 8.5297 2.4675 3.2646 2.31 1.4631 1.69 9.2573 10.6603 21.0716 21.7618 23.2368 22.5465 21.7368 21.0465 22.5716 23.2618 10.6603 12.0632 19.5716 20.2618 24.7368 24.0465 13.2583 11.8554 13.2583 18.4642 18.4642 16.8442 16.8442 27.1542 27.7742 27.1542 25.0342 25.9642 2.1528 1.3481 -2.116 -1.25 0.5433 3.3481 3.8481 3.8481 3.3481 3.3481 3.8481 3.8481 3.3481 3.3481 3.8481 2.3481 3.8481 -0.384 -0.384 2.3481 0.4821 1.8481 3.3481 -1.25 1.8481 0.4821 -1.25 2.3481 1.8481 0.8481 0.8481 0.3481 1.3481 1.3481 1.3481 2.2141 0.4821 2.2141 0.4821 -2.116 -2.982 -2.982 -3.8481 2.8731 2.8731 4.323 4.323 4.323 4.323 2.8731 2.8731 2.8731 2.8731 4.323 4.323 4.323 4.323 2.8731 2.8731 4.385 4.1581 3.3111 2.0381 4.4681 -0.596 -0.9946 -0.1719 0.2266 0.6941 1.0926 -1.462 -1.8606 1.2281 3.6581 0.27 -0.1285 -1.038 -0.6394 2.9681 0.5381 -0.2719 2.751 -0.0549 2.751 -0.0549 -3.602 -2.982 -2.362 -3.8481 -4.385 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 14 14 16 17 20 20 25 25 28 29 30 31 34 34 35 35 36 37 29 33 31 33 16 17 22 23 22 23 28 30 29 31 32 32 36 37 38 39 38 39 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 788 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 20 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371F07E30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0CA1DE0232CFB2081408AC0324F24C0083F8A0612A3848983D366CD80C26A2E4B19B863828E4C011E8E88790D0C20EE800008000000100D000010000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-[6-(4-nonylphenyl)-1,3-benzothiazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methyl-2-propenoic acid 6-[4-[6-(4-nonylphenyl)-1,3-benzothiazol-2-yl]phenoxy]hexyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-[6-(4-nonylphenyl)-1,3-benzothiazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-[6-(4-nonylphenyl)-1,3-benzothiazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-[6-(4-nonylphenyl)-1,3-benzothiazol-2-yl]phenoxy]hexyl 2-methylprop-2-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylacrylic acid 6-[4-[6-(4-nonylphenyl)-1,3-benzothiazol-2-yl]phenoxy]hexyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C38H47NO3S/c1-4-5-6-7-8-9-12-15-30-16-18-31(19-17-30)33-22-25-35-36(28-33)43-37(39-35)32-20-23-34(24-21-32)41-26-13-10-11-14-27-42-38(40)29(2)3/h16-25,28H,2,4-15,26-27H2,1,3H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OGLYSUMRKHVYAK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 12.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 597.32766553 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C38H47NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 597.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCC1=CC=C(C=C1)C2=CC3=C(C=C2)N=C(S3)C4=CC=C(C=C4)OCCCCCCOC(=O)C(=C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCCCCCC1=CC=C(C=C1)C2=CC3=C(C=C2)N=C(S3)C4=CC=C(C=C4)OCCCCCCOC(=O)C(=C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 76.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 597.32766553 43 0 0 0 0 0 0 0 1 -1