59931814 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 16 16 8 8 7 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 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 6 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 18 18 19 19 20 20 20 21 22 22 23 23 25 25 26 26 26 27 27 28 28 29 30 31 31 31 32 32 33 33 34 34 35 17 21 24 30 36 67 36 17 18 20 24 27 31 8 9 10 11 12 37 38 13 39 40 41 42 43 44 45 46 14 15 14 16 47 17 48 19 49 21 23 22 50 26 51 52 25 24 53 28 54 29 55 56 57 58 30 32 29 59 60 33 36 61 62 34 63 35 64 35 65 66 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 2 1 1 13 9 14 16 19 49 1 1 15 12 48 17 1 5 3 1 19 16 50 22 53 24 2 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 10.8568 4.6783 4.6318 3.3426 12.2506 4.6783 8.2619 9.2619 7.7619 8.2619 7.3958 9.7619 8.2619 9.2619 10.7619 7.7619 11.2619 12.4598 6.7619 12.9184 11.5938 6.2619 13.3258 5.2619 11.5938 13.897 3.732 13.3258 12.4598 3.732 4.9889 2.866 2.866 2 2 4.3211 9.1542 9.8445 7.2869 7.2869 7.6419 8.2619 8.8819 7.0858 6.8589 7.7058 9.5719 11.0719 8.0719 6.4519 13.1497 12.3921 6.5719 13.8628 11.0568 13.7691 14.5036 14.0248 13.8628 12.4598 5.5359 5.3715 2.866 2.866 1.4631 1.4631 4.2177 -3.0582 0.509 4.7638 3.607 -2.2534 2.1184 -2.1504 -2.1504 -1.2844 -3.1504 -2.6504 -1.2844 -0.4183 -0.4183 -1.2844 0.4477 -2.1504 -3.2253 0.4477 -1.5091 -3.7253 1.3137 -3.7253 1.3137 -4.7253 -1.7154 1.8137 -4.7253 -5.2253 0.8137 3.069 2.3137 0.3137 1.8137 0.8137 3.8133 -2.761 -2.3624 -0.8858 -1.6829 -3.1504 -3.7704 -3.1504 -2.1134 -2.9604 -3.1873 0.1186 -0.7474 0.9846 -0.0892 -0.9339 -1.1815 1.8506 -3.4153 -5.0353 -2.322 -1.8432 -1.1087 -5.0353 -5.8453 2.7769 3.5569 2.9337 -0.3063 2.1237 0.5037 5.2253 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 15 18 18 21 23 25 27 27 28 30 32 33 34 24 30 24 27 17 21 23 25 28 29 30 32 29 33 34 35 35 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 953 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B3000600000000000000000000000000162C0000030608000000000005801F400001E04000800000E08C1D60432C9B30C1208AC0324F24C0083F0A0610A3848D83CB864980A20A2E091B1842008608000F8C8071080000F00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethyl-cyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethyl-1-cyclohex-2-enylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(<I>E</I>,3<I>E</I>)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethylcyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethyl-cyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-[(E,3E)-3-[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5,5-dimethyl-cyclohex-2-en-1-ylidene]prop-1-enyl]-1,3-benzothiazol-3-ium-3-yl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C30H30N2O2S2/c1-4-31-23-11-5-7-13-25(23)36-28(31)17-22-16-21(18-30(2,3)19-22)10-9-15-27-32(20-29(33)34)24-12-6-8-14-26(24)35-27/h5-17H,4,18-20H2,1-3H3/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KJCDGNONHVZPPQ-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 7.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 515.18269558 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C30H31N2O2S2+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 515.7 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=CC=CC=C2SC1=CC3=CC(=CC=CC4=[N+](C5=CC=CC=C5S4)CC(=O)O)CC(C3)(C)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=CC=CC=C2SC1=CC3=C/C(=C/C=C/C4=[N+](C5=CC=CC=C5S4)CC(=O)O)/CC(C3)(C)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 98 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 515.18269558 36 0 0 0 3 2 1 0 1 -1