8866831 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 39 16 8 8 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 -1 1 1 2 3 4 4 5 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 15 16 16 17 17 18 19 21 21 22 23 23 23 7 11 20 20 7 12 6 7 8 9 24 25 10 26 20 27 28 13 14 12 16 17 18 29 19 30 18 19 23 21 31 22 32 33 34 22 35 36 37 38 39 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 5 6 7 8 10 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 38 39 4.6783 6.2619 7.7619 4.6783 6.2619 6.7619 5.2619 6.7619 6.2619 7.7619 3.732 3.732 8.2619 8.2619 9.7619 2.866 2.866 9.2619 9.2619 6.7619 2 2 10.7619 7.2368 7.2368 6.4519 5.7869 5.7869 7.9519 7.9519 2.866 2.866 9.5719 9.5719 1.4631 1.4631 10.7619 11.3819 10.7619 -0.0613 2.5981 1.732 -1.6708 -0.866 0 -0.866 -1.732 0.866 -1.732 -0.366 -1.366 -2.5981 -0.866 -1.732 0.134 -1.866 -2.5981 -0.866 1.732 -0.366 -1.366 -1.732 -0.3985 0.3985 -2.269 1.2646 0.4675 -3.135 -0.3291 0.754 -2.486 -3.135 -0.3291 -0.056 -1.676 -2.3521 -1.732 -1.112 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 10 10 11 11 12 13 14 15 15 16 17 21 7 11 7 12 13 14 12 16 17 18 19 18 19 21 22 22 -1 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 437 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0881DE0032C9B2081008AC0324F24C0083F0A0610A3848983D3064980820B2E09191842008648000E8C8079891020E40000000000001008000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-(p-tolyl)pent-4-enoate 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-(4-methylphenyl)-4-pentenoate 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-(4-methylphenyl)pent-4-enoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-(4-methylphenyl)pent-4-enoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-(p-tolyl)pent-4-enoate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17NO2S/c1-13-6-8-14(9-7-13)12-15(10-11-18(21)22)19-20-16-4-2-3-5-17(16)23-19/h2-9,12H,10-11H2,1H3,(H,21,22)/p-1/b15-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LTYDJQMNXDNFEQ-NTCAYCPXSA-M Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.09017493 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H16NO2S- Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C=C(CCC(=O)[O-])C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)/C=C(\CCC(=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 2021.05.07 322.09017493 23 0 0 0 1 1 0 0 1 -1