25514472 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 16 9 8 8 7 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 2 3 3 4 5 5 6 6 6 8 8 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 20 20 21 21 22 7 8 15 19 34 19 7 9 7 10 11 9 13 14 19 23 24 12 25 15 16 17 26 18 27 20 21 28 18 29 30 22 31 22 32 33 1 1 1 1 1 2 2 1 1 1 2 1 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 1 1 1 1 2 1 1 6 7 10 11 12 25 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 4.6783 7.7619 8.2619 8.2619 4.6783 6.2619 5.2619 3.732 3.732 6.7619 6.7619 6.2619 2.866 2.866 6.7619 5.2619 2 2 7.7619 6.2619 4.7619 5.2619 6.8695 6.1793 7.3819 2.866 2.866 4.9519 1.4631 1.4631 6.5719 4.1419 4.9519 8.8819 1.6708 -1.732 2.5981 0.866 0.0613 0.866 0.866 1.366 0.366 1.732 0 -0.866 1.866 -0.134 -1.732 -0.866 1.366 0.366 1.732 -2.5981 -1.732 -2.5981 2.3426 1.9441 0 2.486 -0.754 -0.3291 1.676 0.056 -3.135 -1.732 -3.135 2.5981 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 8 8 9 12 12 13 14 15 16 17 20 21 7 8 7 9 9 13 14 15 16 17 18 20 21 18 22 22 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 442 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A310040000000000000000000000000016000000030600000000000005801F400001F04000800000C0881DE0830C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E0919184600864C000E8C8073480000E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-(2-fluorophenyl)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-fluorophenyl)-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-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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-fluorophenyl)but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H12FNO2S/c18-13-6-2-1-5-11(13)9-12(10-16(20)21)17-19-14-7-3-4-8-15(14)22-17/h1-9H,10H2,(H,20,21)/b12-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XRJYDEOXLXMHJM-XFXZXTDPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.05727796 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H12FNO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 313.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C(=C1)/C=C(/CC(=O)O)\C2=NC3=CC=CC=C3S2)F 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 2021.05.07 313.05727796 22 0 0 0 1 1 0 0 1 -1