8428600 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 41 42 43 16 8 8 7 6 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 1 1 2 2 3 4 4 5 5 5 5 6 6 6 7 7 9 9 9 10 10 11 11 12 12 13 14 14 15 15 17 17 18 18 19 19 19 20 21 22 22 23 24 24 24 8 12 16 43 16 8 13 6 7 25 26 9 27 28 8 10 16 29 30 11 31 14 15 13 17 18 20 32 21 33 22 34 23 35 20 21 24 36 37 23 38 39 40 41 42 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 7 5 8 10 11 31 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 41 42 43 4.6783 6.7619 5.2619 4.6783 6.7619 6.2619 6.2619 5.2619 6.7619 6.7619 7.7619 3.732 3.732 8.2619 8.2619 6.2619 2.866 2.866 9.7619 9.2619 9.2619 2 2 10.7619 7.2368 7.2368 5.7869 5.7869 7.2368 7.2368 6.4519 7.9519 7.9519 2.866 2.866 9.5719 9.5719 1.4631 1.4631 10.7619 11.3819 10.7619 6.4519 -0.7628 2.7626 1.8966 -2.3722 -0.7015 0.1645 -1.5675 -1.5675 1.0306 -2.4335 -2.4335 -1.0675 -2.0675 -3.2996 -1.5675 1.8966 -0.5675 -2.5675 -2.4335 -3.2996 -1.5675 -1.0675 -2.0675 -2.4335 -1.1 -0.303 0.5631 -0.234 0.632 1.4291 -2.9705 -3.8365 -1.0306 0.0525 -3.1875 -3.8365 -1.0306 -0.7575 -2.3775 -3.0535 -2.4335 -1.8135 3.2996 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 11 11 12 12 13 14 15 17 18 19 19 22 8 12 8 13 14 15 13 17 18 20 21 22 23 20 21 23 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 457 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0881DE0032C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E09191846008648000E8C80798C8000E40000000000001008000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-5-(1,3-benzothiazol-2-yl)-6-(p-tolyl)hex-5-enoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-5-(1,3-benzothiazol-2-yl)-6-(4-methylphenyl)-5-hexenoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (<I>E</I>)-5-(1,3-benzothiazol-2-yl)-6-(4-methylphenyl)hex-5-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-5-(1,3-benzothiazol-2-yl)-6-(4-methylphenyl)hex-5-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-5-(1,3-benzothiazol-2-yl)-6-(4-methylphenyl)hex-5-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (E)-5-(1,3-benzothiazol-2-yl)-6-(p-tolyl)hex-5-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H19NO2S/c1-14-9-11-15(12-10-14)13-16(5-4-8-19(22)23)20-21-17-6-2-3-7-18(17)24-20/h2-3,6-7,9-13H,4-5,8H2,1H3,(H,22,23)/b16-13+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XUGNNIUEYPSHIQ-DTQAZKPQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.11365002 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H19NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 337.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)C=C(CCCC(=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(\CCCC(=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 2021.05.07 337.11365002 24 0 0 0 1 1 0 0 1 -1