25978868 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 16 8 8 7 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 2 2 3 4 4 5 6 6 6 7 7 7 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 17 19 19 20 21 21 22 22 23 8 11 18 38 18 8 12 24 7 8 10 9 25 26 18 27 28 13 29 12 14 15 16 17 19 30 20 31 21 32 22 33 20 34 35 23 24 23 36 37 1 1 1 1 2 2 1 3 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 6 7 8 10 13 29 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 4.6783 6.2619 7.7619 4.6783 10.2619 6.2619 6.7619 5.2619 6.2619 6.7619 3.732 3.732 7.7619 2.866 2.866 8.2619 8.2619 6.7619 2 2 9.2619 9.2619 9.7619 9.7619 7.2368 7.2368 5.7869 5.7869 6.4519 2.866 2.866 7.9519 7.9519 1.4631 1.4631 9.5719 10.3819 6.5719 0.5363 3.1956 2.3296 -1.0732 -3.7326 -0.2685 0.5976 -0.2685 1.4636 -1.1345 0.2315 -0.7685 -1.1345 0.7315 -1.2685 -2.0005 -0.2685 2.3296 0.2315 -0.7685 -2.0005 -0.2685 -1.1345 -2.8665 0.199 0.9961 1.8621 1.065 -1.6714 1.3515 -1.8885 -2.5375 0.2685 0.5415 -1.0785 0.2685 -1.1345 3.7326 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 11 11 12 13 13 14 15 16 17 19 21 22 8 11 8 12 12 14 15 16 17 19 20 21 22 20 23 23 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 539 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0881DE0030C9B2081208BC0724F24C00A3F0A0610A3848983D30649808A0B2E09191846008648000E8C80F9891420E00000200000001000000040000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-(3-cyanophenyl)pent-4-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-(3-cyanophenyl)-4-pentenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-4-(1,3-benzothiazol-2-yl)-5-(3-cyanophenyl)pent-4-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-(3-cyanophenyl)pent-4-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-(3-cyanophenyl)pent-4-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-(3-cyanophenyl)pent-4-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H14N2O2S/c20-12-14-5-3-4-13(10-14)11-15(8-9-18(22)23)19-21-16-6-1-2-7-17(16)24-19/h1-7,10-11H,8-9H2,(H,22,23)/b15-11+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RGNLNIQXWXYLQL-RVDMUPIBSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.07759887 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H14N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C2C(=C1)N=C(S2)C(=CC3=CC(=CC=C3)C#N)CCC(=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(=CC=C3)C#N)/CCC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 102 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.07759887 24 0 0 0 1 1 0 0 1 -1