56777759 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 16 8 8 7 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 2 2 3 4 4 5 5 5 6 6 6 7 7 8 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 17 18 18 19 19 20 20 20 22 22 23 9 14 21 40 21 9 15 7 8 13 8 9 10 11 17 24 21 25 26 12 28 16 20 16 27 15 18 19 29 30 31 32 22 33 23 34 35 36 37 23 38 39 1 1 1 1 2 2 1 2 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 6 9 10 8 5 24 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 4.6783 8.2619 8.2619 4.6783 6.2619 6.2619 6.7619 6.7619 5.2619 6.7619 6.2619 5.2619 5.2619 3.732 3.732 4.7619 7.7619 2.866 2.866 4.7619 7.7619 2 2 7.3819 6.8695 6.1793 4.9519 6.5719 4.1419 7.7619 8.3819 7.7619 2.866 2.866 4.2249 4.4519 5.2988 1.4631 1.4631 8.8819 2.1038 3.0311 1.299 0.4943 -0.433 1.299 -1.299 0.433 1.299 2.1651 -2.1651 -2.1651 -0.433 1.799 0.799 -1.299 -1.299 2.299 0.299 -3.0311 2.1651 1.799 0.799 0.433 2.7756 2.3771 0.1039 -2.702 -1.299 -1.919 -1.299 -0.679 2.919 -0.321 -2.7211 -3.568 -3.3411 2.109 0.489 3.0311 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 7 11 12 13 14 14 15 18 19 22 9 14 9 15 7 13 11 12 16 16 15 18 19 22 23 23 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 464 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0881DE0032C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E0919184600864C000E8C8073480C00EC0000200001001008000040000200200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-(2,4-dimethylphenyl)but-3-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-(2,4-dimethylphenyl)-3-butenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-3-(1,3-benzothiazol-2-yl)-4-(2,4-dimethylphenyl)but-3-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-(2,4-dimethylphenyl)but-3-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-(2,4-dimethylphenyl)but-3-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-(2,4-dimethylphenyl)but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17NO2S/c1-12-7-8-14(13(2)9-12)10-15(11-18(21)22)19-20-16-5-3-4-6-17(16)23-19/h3-10H,11H2,1-2H3,(H,21,22)/b15-10- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IKNOEILUZOWFPX-GDNBJRDFSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.09799996 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C(C=C1)/C=C(/CC(=O)O)\C2=NC3=CC=CC=C3S2)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.09799996 23 0 0 0 1 1 0 0 1 -1