66539917 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 17 16 8 8 8 7 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 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 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 20 21 22 22 22 23 25 25 26 27 27 28 28 29 30 31 31 32 32 33 33 34 35 35 35 36 36 36 21 24 25 14 17 13 19 36 9 13 46 16 18 51 24 26 10 11 12 37 38 39 40 41 42 43 44 45 14 47 48 16 20 21 49 50 19 23 27 28 20 52 23 24 29 30 53 26 31 33 29 54 30 55 56 57 32 58 34 35 34 59 60 61 62 63 64 65 66 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 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 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 11.6279 5.5443 14.6279 16.6279 13.6279 16.6279 10.1279 5.5443 17.6279 18.6279 17.6279 17.6279 16.1279 15.1279 11.6279 10.6279 13.6279 9.1279 13.1279 12.1279 12.1279 7.1279 13.1279 6.1279 4.5981 4.5981 8.6279 8.6279 7.6279 7.6279 3.732 2.866 3.732 2.866 2 13.1279 18.6279 19.2479 18.6279 18.2479 17.6279 17.0079 17.0079 17.6279 18.2479 16.3179 15.2356 14.5453 10.0453 10.7356 10.4379 11.8179 13.4379 8.9379 8.9379 7.3179 7.3179 3.732 3.732 2.3291 2.31 1.4631 1.69 12.591 12.8179 13.6648 1.6651 1.6038 -0.067 -0.067 -1.799 1.6651 0.799 -0.0057 1.6651 1.6651 2.6651 0.6651 0.799 0.799 -0.067 -0.067 -0.067 0.799 -0.933 -0.933 0.799 0.799 0.799 0.799 1.299 0.299 -0.067 1.6651 -0.067 1.6651 1.799 1.299 -0.201 0.299 1.799 -2.6651 1.0451 1.6651 2.2851 2.6651 3.2851 2.6651 0.6651 0.0451 0.6651 2.202 1.4096 1.0111 -0.279 -0.6776 1.336 -1.47 1.336 -0.6039 2.202 -0.6039 2.202 2.419 -0.821 -0.011 2.336 2.109 1.2621 -2.3551 -3.202 -2.9751 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 15 15 17 17 18 18 19 21 22 22 25 25 26 27 28 31 32 33 24 25 24 26 20 21 19 23 27 28 20 23 29 30 26 31 33 29 30 32 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 715 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004400000000000000000000000001600000003060C000000000005801F400001E06100000000C8EE1DE2632C7B2C81408AC032572540283F8A0612F384898BC7EEE980F26A2E5B39F87382AE4D411FAE807B0D0120E28200181000141005040030200028200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-2-[5-chloro-2-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-2-[5-chloro-2-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-<I>tert</I>-butyl-2-[5-chloro-2-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-2-[5-chloro-2-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-2-[5-chloranyl-2-methoxy-4-[[[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]amino]methyl]phenoxy]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-tert-butyl-2-[5-chloro-2-methoxy-4-[[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]methyl]phenoxy]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C28H30ClN3O3S/c1-17-6-11-22-25(12-17)36-27(31-22)18-7-9-20(10-8-18)30-15-19-13-23(34-5)24(14-21(19)29)35-16-26(33)32-28(2,3)4/h6-14,30H,15-16H2,1-5H3,(H,32,33) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YQBWVZPEANBFDN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.1696407 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C28H30ClN3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 524.1 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NCC4=CC(=C(C=C4Cl)OCC(=O)NC(C)(C)C)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)NCC4=CC(=C(C=C4Cl)OCC(=O)NC(C)(C)C)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 523.1696407 36 0 0 0 0 0 0 0 1 -1