40729454 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 16 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 2 -1 1 1 2 3 4 4 5 5 5 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 19 19 20 20 21 6 7 18 18 6 8 6 9 10 8 12 13 18 22 23 11 24 16 17 14 25 15 26 15 27 28 19 29 20 30 21 31 21 32 33 1 1 1 2 2 1 1 1 2 1 2 2 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 5 6 9 10 11 24 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 4.6783 8.2619 8.2619 4.6783 6.2619 5.2619 3.732 3.732 6.7619 6.7619 6.2619 2.866 2.866 2 2 5.2619 6.7619 7.7619 4.7619 6.2619 5.2619 6.8695 6.1793 7.3819 2.866 2.866 1.4631 1.4631 4.9519 7.3819 4.1419 6.5719 4.9519 1.6708 2.5981 0.866 0.0613 0.866 0.866 1.366 0.366 1.732 0 -0.866 1.866 -0.134 1.366 0.366 -0.866 -1.732 1.732 -1.732 -2.5981 -2.5981 2.3426 1.9441 0 2.486 -0.754 1.676 0.056 -0.3291 -1.732 -1.732 -3.135 -3.135 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 7 7 8 11 11 12 13 14 16 17 19 20 6 7 6 8 8 12 13 16 17 14 15 15 19 20 21 21 -1 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 398 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0881DE0030C9B2081008AC0324F24C0083F0A0610A3848983D3064980820B2E0919184200864C000E8C8073480000E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-phenyl-but-3-enoate 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-phenyl-3-butenoate 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-phenylbut-3-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-phenylbut-3-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-phenyl-but-3-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-phenyl-but-3-enoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H13NO2S/c19-16(20)11-13(10-12-6-2-1-3-7-12)17-18-14-8-4-5-9-15(14)21-17/h1-10H,11H2,(H,19,20)/p-1/b13-10- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 URINHNZJKOXBNG-RAXLEYEMSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.05887480 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H12NO2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.3 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 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 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.3 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 294.05887480 21 0 0 0 1 1 0 0 1 -1