40622541 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 7 7 7 9 10 10 10 11 12 12 13 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 21 22 22 23 25 25 26 26 27 27 28 28 29 8 12 11 15 24 48 24 8 13 8 9 10 9 11 14 30 24 31 32 16 13 18 19 20 33 17 34 35 21 36 25 26 22 37 23 38 21 39 40 23 41 42 27 43 28 44 29 45 29 46 47 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 2 1 2 1 1 1 1 6 8 10 9 7 30 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 4.6783 7.7619 8.2619 8.2619 4.6783 6.2619 6.2619 5.2619 6.7619 6.7619 6.7619 3.732 3.732 5.2619 8.2619 6.2619 7.7619 2.866 2.866 4.7619 5.2619 2 2 7.7619 8.2619 6.7619 7.7619 6.2619 6.7619 7.3819 6.8695 6.1793 4.9519 8.7368 8.7368 6.5719 2.866 2.866 4.1419 4.9519 1.4631 1.4631 8.8819 6.4519 8.0719 5.6419 6.4519 8.8819 2.9698 -0.433 3.8971 2.1651 1.3603 2.1651 0.433 2.1651 1.299 3.0311 -0.433 2.6651 1.6651 0.433 -1.299 -1.299 -2.1651 3.1651 1.1651 -0.433 -1.299 2.6651 1.6651 3.0311 -3.0311 -2.1651 -3.8971 -3.0311 -3.8971 1.299 3.6417 3.2431 0.9699 -1.6976 -0.9005 -1.836 3.7851 0.5451 -0.433 -1.836 2.9751 1.3551 -3.0311 -1.6281 -4.434 -3.0311 -4.434 3.8971 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 7 7 11 12 12 13 14 16 17 17 18 19 20 22 25 26 27 28 8 12 8 13 11 14 16 13 18 19 20 21 25 26 22 23 21 23 27 28 29 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 575 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07A30004000000000000000000000000001600000003060C000000000005801F400001E04000800000C0CA1DE0230CFB2081608AC0324F24C0083F8A0612A3848983D366C980C26B2E4B19B867828E4C011E8E807B4C0200E00000000000801000000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-(1,3-benzothiazol-2-yl)-4-(2-benzyloxyphenyl)but-3-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-(1,3-benzothiazol-2-yl)-4-(2-phenylmethoxyphenyl)-3-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (<I>Z</I>)-3-(1,3-benzothiazol-2-yl)-4-(2-phenylmethoxyphenyl)but-3-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-(1,3-benzothiazol-2-yl)-4-(2-phenylmethoxyphenyl)but-3-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-(1,3-benzothiazol-2-yl)-4-(2-phenylmethoxyphenyl)but-3-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (Z)-3-(1,3-benzothiazol-2-yl)-4-(2-benzoxyphenyl)but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H19NO3S/c26-23(27)15-19(24-25-20-11-5-7-13-22(20)29-24)14-18-10-4-6-12-21(18)28-16-17-8-2-1-3-9-17/h1-14H,15-16H2,(H,26,27)/b19-14- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 WAMDQHLDRCEJRF-RGEXLXHISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.10856464 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H19NO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)COC2=CC=CC=C2C=C(CC(=O)O)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C(C=C1)COC2=CC=CC=C2/C=C(/CC(=O)O)\C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 87.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 401.10856464 29 0 0 0 1 1 0 0 1 -1