75459102 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 16 8 8 7 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 2 2 3 4 4 5 5 5 6 6 6 8 8 8 9 9 10 10 11 12 12 13 13 14 14 16 16 17 17 18 18 19 20 20 21 21 22 7 10 15 37 15 7 11 6 7 9 8 23 24 15 25 26 12 27 11 13 14 16 17 18 28 19 29 20 30 21 31 19 32 33 22 34 22 35 36 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 5 6 7 9 27 12 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 4.6783 9.2619 7.7619 4.6783 6.2619 6.7619 5.2619 7.7619 6.7619 3.732 3.732 6.2619 2.866 2.866 8.2619 5.2619 6.7619 2 2 4.7619 6.2619 5.2619 6.8695 6.1793 7.6542 8.3445 7.3819 2.866 2.866 4.9519 7.3819 1.4631 1.4631 4.1419 6.5719 4.9519 9.5719 1.2377 2.1651 3.0311 -0.3717 0.433 1.299 0.433 1.299 -0.433 0.933 -0.067 -1.299 1.433 -0.567 2.1651 -1.299 -2.1651 0.933 -0.067 -2.1651 -3.0311 -3.0311 1.9096 1.5111 0.6885 1.087 -0.433 2.053 -1.187 -0.7621 -2.1651 1.243 -0.377 -2.1651 -3.568 -3.568 2.702 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 10 10 11 12 12 13 14 16 17 18 20 21 7 10 7 11 11 13 14 16 17 18 19 20 21 19 22 22 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 417 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0881DE0030C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E09191846008648000E8C8079891020E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-4-(1,3-benzothiazol-2-yl)-5-phenyl-pent-4-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-4-(1,3-benzothiazol-2-yl)-5-phenyl-4-pentenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>Z</I>)-4-(1,3-benzothiazol-2-yl)-5-phenylpent-4-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-4-(1,3-benzothiazol-2-yl)-5-phenylpent-4-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-4-(1,3-benzothiazol-2-yl)-5-phenyl-pent-4-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-4-(1,3-benzothiazol-2-yl)-5-phenyl-pent-4-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H15NO2S/c20-17(21)11-10-14(12-13-6-2-1-3-7-13)18-19-15-8-4-5-9-16(15)22-18/h1-9,12H,10-11H2,(H,20,21)/b14-12- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QSKLWVPYSFWSLQ-OWBHPGMISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.08234989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H15NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 309.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)/C=C(/CCC(=O)O)\C2=NC3=CC=CC=C3S2 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 2021.05.07 309.08234989 22 0 0 0 1 1 0 0 1 -1