69693092 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 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 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 8 8 10 10 11 11 12 12 13 14 14 15 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 24 24 25 25 27 27 28 28 29 9 12 14 18 26 48 26 9 13 7 8 30 31 10 11 9 17 15 32 16 33 13 19 20 15 16 34 35 26 36 21 37 38 22 39 23 40 24 25 23 41 42 27 43 28 44 29 45 29 46 47 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 2 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 8 6 9 17 26 36 3 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 4.6783 10.7619 6.7619 5.2619 4.6783 6.7619 7.7619 6.2619 5.2619 8.2619 8.2619 3.732 3.732 9.7619 9.2619 9.2619 6.7619 11.2619 2.866 2.866 12.2619 2 2 12.7619 12.7619 6.2619 13.7619 13.7619 14.2619 6.1793 6.8695 7.9519 7.9519 9.5719 9.5719 7.3819 10.6793 11.3695 2.866 2.866 1.4631 1.4631 12.4519 12.4519 14.0719 14.0719 14.8819 6.4519 0.5363 -1.1345 2.3296 1.4636 -1.0732 -1.1345 -1.1345 -0.2685 -0.2685 -0.2685 -2.0005 0.2315 -0.7685 -1.1345 -0.2685 -2.0005 0.5976 -2.0005 0.7315 -1.2685 -2.0005 0.2315 -0.7685 -2.8665 -1.1345 1.4636 -2.8665 -1.1345 -2.0005 -1.3466 -1.7451 0.2685 -2.5375 0.2685 -2.5375 0.5976 -2.2126 -2.6111 1.3515 -1.8885 0.5415 -1.0785 -3.4035 -0.5976 -3.4035 -0.5976 -2.0005 2.8665 8 8 8 8 8 8 1 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 7 8 10 11 12 12 13 14 14 19 20 21 21 22 24 25 27 28 9 12 9 13 10 11 17 15 16 13 19 20 15 16 22 23 24 25 23 27 28 29 29 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 567 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A30004000000000000000000000000001600000003060C000000000005801F400001E04000800000C0CA1DE0230CFB2081608AC0324F24C0083F8A0612A3848983C366CD80C26A2E4B19B863828E4C011E8F90790C0A00E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4-(4-benzyloxyphenyl)but-2-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)-2-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-2-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-2-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4-(4-phenylmethoxyphenyl)but-2-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-yl)-4-(4-benzoxyphenyl)but-2-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H19NO3S/c26-23(27)15-19(24-25-21-8-4-5-9-22(21)29-24)14-17-10-12-20(13-11-17)28-16-18-6-2-1-3-7-18/h1-13,15H,14,16H2,(H,26,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WLATWJZJVCVLCS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.10856464 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H19NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)COC2=CC=C(C=C2)CC(=CC(=O)O)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)COC2=CC=C(C=C2)CC(=CC(=O)O)C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 401.10856464 29 0 0 0 1 0 1 0 1 -1