42993379 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 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 2 3 4 4 5 6 6 7 7 7 9 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 21 22 22 8 9 21 23 20 34 20 8 10 8 11 12 10 14 15 20 24 25 13 26 16 17 18 27 19 28 21 29 22 30 19 31 32 23 23 33 1 1 1 1 1 1 2 2 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 7 8 11 12 13 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 4.6783 3.7619 4.7619 8.2619 8.2619 4.6783 6.2619 5.2619 3.732 3.732 6.7619 6.7619 6.2619 2.866 2.866 5.2619 6.7619 2 2 7.7619 4.7619 6.2619 5.2619 6.8695 6.1793 7.3819 2.866 2.866 4.9519 7.3819 1.4631 1.4631 6.5719 8.8819 2.1038 -1.299 -3.0311 3.0311 1.299 0.4943 1.299 1.299 1.799 0.799 2.1651 0.433 -0.433 2.299 0.299 -0.433 -1.299 1.799 0.799 2.1651 -1.299 -2.1651 -2.1651 2.7756 2.3771 0.433 2.919 -0.321 0.1039 -1.299 2.109 0.489 -2.702 3.0311 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 9 9 10 13 13 14 15 16 17 18 21 22 8 9 8 10 10 14 15 16 17 18 19 21 22 19 23 23 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 474 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371C07A318040000000000000000000000000016000000030600000000000005801F400001F04000800000C0881DE0830C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E0919184600864C000E8C8073480000E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-difluorophenyl)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-(3,4-difluorophenyl)-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-(3,4-difluorophenyl)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-(3,4-difluorophenyl)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-[3,4-bis(fluoranyl)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-(3,4-difluorophenyl)but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H11F2NO2S/c18-12-6-5-10(8-13(12)19)7-11(9-16(21)22)17-20-14-3-1-2-4-15(14)23-17/h1-8H,9H2,(H,21,22)/b11-7- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IBMOSFNSPJJIDF-XFFZJAGNSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.04785609 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H11F2NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 331.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC(=C(C=C3)F)F)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)/C(=C\C3=CC(=C(C=C3)F)F)/CC(=O)O 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 2021.05.07 331.04785609 23 0 0 0 1 1 0 0 1 -1