6298101 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 40 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 1 1 1 2 2 3 4 4 5 5 5 6 6 6 8 8 9 9 10 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 18 18 20 20 21 22 22 23 7 12 19 40 19 7 13 6 7 8 10 24 25 9 26 11 14 19 27 28 15 18 13 16 17 20 29 21 30 22 31 23 32 33 34 35 21 36 37 23 38 39 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 5 6 7 8 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 38 39 40 4.6783 6.2619 7.7619 4.6783 6.2619 6.7619 5.2619 6.7619 7.7619 6.2619 8.2619 3.732 3.732 8.2619 9.2619 2.866 2.866 7.7619 6.7619 9.2619 9.7619 2 2 7.2368 7.2368 6.4519 5.7869 5.7869 7.9519 9.5719 2.866 2.866 7.2249 7.4519 8.2988 9.5719 10.3819 1.4631 1.4631 6.5719 0.1033 2.7626 1.8966 -1.5062 -0.7015 0.1645 -0.7015 -1.5675 -1.5675 1.0306 -2.4335 -0.2015 -1.2015 -0.7015 -2.4335 0.2985 -1.7015 -3.2996 1.8966 -0.7015 -1.5675 -0.2015 -1.2015 -0.234 0.5631 -2.1044 1.4291 0.632 -0.1645 -2.9705 0.9185 -2.3215 -2.9896 -3.8365 -3.6096 -0.1645 -1.5675 0.1085 -1.5115 3.2996 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 9 9 11 12 12 13 14 15 16 17 20 22 7 12 7 13 11 14 15 13 16 17 20 21 22 23 21 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 451 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 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 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0881DE0032C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E09191846008648000E8C8079891820E80000000001001000000000000200200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-4-(1,3-benzothiazol-2-yl)-5-(o-tolyl)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-(2-methylphenyl)-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-(2-methylphenyl)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-(2-methylphenyl)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-(2-methylphenyl)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-(o-tolyl)pent-4-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H17NO2S/c1-13-6-2-3-7-14(13)12-15(10-11-18(21)22)19-20-16-8-4-5-9-17(16)23-19/h2-9,12H,10-11H2,1H3,(H,21,22)/b15-12+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LFCZWDANJGULBY-NTCAYCPXSA-N 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 2021.05.07 323.09799996 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H17NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=C1C=C(CCC(=O)O)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=CC=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 78.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.09799996 23 0 0 0 1 1 0 0 1 -1