35746191 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 9 9 9 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 2 3 4 5 5 6 7 7 8 8 8 9 9 9 11 12 12 13 13 13 14 14 15 16 16 17 17 19 19 20 20 21 21 22 23 23 24 10 14 18 18 18 25 37 25 10 15 10 11 13 11 12 16 26 17 18 25 27 28 15 19 20 21 29 22 30 23 31 24 32 22 33 34 24 35 36 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 8 10 13 11 9 26 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 4.6783 7.7619 8.7619 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 6.2619 7.7619 2.866 2.866 4.7619 5.2619 2 2 7.7619 7.3819 6.8695 6.1793 4.9519 6.5719 2.866 2.866 4.1419 4.9519 1.4631 1.4631 8.8819 1.7378 -2.6651 -1.6651 -0.6651 2.6651 0.933 0.1283 0.933 -0.799 0.933 0.067 -1.6651 1.799 1.433 0.433 -0.799 -2.5311 -1.6651 1.933 -0.067 -1.6651 -2.5311 1.433 0.433 1.799 0.067 2.4096 2.0111 -0.2621 -3.068 2.553 -0.687 -1.6651 -3.068 1.743 0.123 2.6651 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 9 9 12 14 14 15 16 17 19 20 21 23 10 14 10 15 12 16 17 15 19 20 21 22 23 24 22 24 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 523 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371C07A318040000000000000000000000000016000000030600000000000005801F400001F04000800000C0881DE1030C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E0919184600864C000E8C8073480800E80000000001001000000000000200200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-[2-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]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-(trifluoromethyl)phenyl]but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H12F3NO2S/c19-18(20,21)13-6-2-1-5-11(13)9-12(10-16(23)24)17-22-14-7-3-4-8-15(14)25-17/h1-9H,10H2,(H,23,24)/b12-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MQZTWPLJGRESND-XFXZXTDPSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.05408429 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H12F3NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 363.4 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)C(F)(F)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)C(F)(F)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 2021.05.07 363.05408429 25 0 0 0 1 1 0 0 1 -1