40651987 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 16 8 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 2 2 3 3 4 5 5 6 6 6 8 8 9 9 9 10 10 11 11 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 23 23 23 24 24 25 25 7 11 17 23 22 39 22 7 12 7 8 9 10 26 22 27 28 13 14 12 15 16 17 29 18 30 19 31 20 32 21 21 33 20 34 35 36 24 37 38 25 40 41 42 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 1 1 6 7 9 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 40 41 42 4.9164 4 8.5 8.5 4.9164 6.5 5.5 7 7 6.5 3.9702 3.9702 5.5 7 3.1042 3.1042 5 6.5 2.2381 2.2381 5.5 8 3.5 2.5 2 7.62 7.1077 6.4174 5.19 7.62 3.1042 3.1042 6.81 1.7012 1.7012 5.19 3.3923 4.0826 9.12 2.19 1.38 2.31 2.1038 -1.299 3.0311 1.299 0.4943 1.299 1.299 0.433 2.1651 -0.433 1.799 0.799 -0.433 -1.299 2.299 0.299 -1.299 -2.1651 1.799 0.799 -2.1651 2.1651 -2.1651 -2.1651 -3.0311 0.433 2.7756 2.3771 0.1039 -1.299 2.919 -0.321 -2.702 2.109 0.489 -2.702 -2.7756 -2.3771 3.0311 -1.6281 -3.0311 -3.568 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 10 10 11 11 12 13 14 15 16 17 18 19 7 11 7 12 13 14 12 15 16 17 18 19 20 21 21 20 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 507 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0CA1DE0230CFB2081608AC0324F24C0083F8A0612A3848983D366C980C26B2E4B19B867828E4C011E8E807B4C0100E00000100000001000000020000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-4-(3-allyloxyphenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid 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-(3-prop-2-enoxyphenyl)-3-butenoic acid 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-(3-prop-2-enoxyphenyl)but-3-enoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)but-3-enoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-3-(1,3-benzothiazol-2-yl)-4-(3-prop-2-enoxyphenyl)but-3-enoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (Z)-4-(3-allyloxyphenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H17NO3S/c1-2-10-24-16-7-5-6-14(12-16)11-15(13-19(22)23)20-21-17-8-3-4-9-18(17)25-20/h2-9,11-12H,1,10,13H2,(H,22,23)/b15-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VWJBPMSLHCYFSE-PTNGSMBKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.09291458 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H17NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCOC1=CC=CC(=C1)C=C(CC(=O)O)C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C=CCOC1=CC=CC(=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 87.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 351.09291458 25 0 0 0 1 1 0 0 1 -1