55351779 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 44 45 46 47 48 49 50 16 16 8 8 8 8 7 7 6 6 6 6 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 1 2 2 3 4 4 7 7 8 9 9 10 10 11 11 11 12 13 14 14 15 15 16 16 17 17 17 18 19 19 20 21 22 22 23 24 25 26 26 26 27 27 28 28 29 29 30 31 31 31 3 5 6 9 22 24 10 12 31 23 24 32 14 15 12 16 13 18 19 13 33 20 34 21 35 18 36 20 21 26 37 25 38 39 40 23 27 28 25 32 41 42 43 29 44 30 45 30 46 47 48 49 50 1 2 2 1 1 1 1 1 1 1 2 3 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 19 11 38 25 24 32 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 44 45 46 47 48 49 50 6 6.9164 7 9 6 6 6.9164 9.5 5 7.5 8.5 8.5 9 4.5 4.5 7 3 7.5 9 3.5 3.5 5.9702 5.9702 7.5 8.5 2 5.1042 5.1042 4.2381 4.2381 10 9 9.62 4.81 4.81 6.38 7.19 9.62 3.19 3.19 2 1.38 2 5.1042 5.1042 3.7012 3.7012 10 10.62 10 -2.5311 2.6038 -2.5311 -2.5311 -3.5311 -1.5311 0.9943 3.5311 -2.5311 -1.6651 0.067 -1.6651 -0.799 -1.6651 -3.3971 -0.799 -2.5311 0.067 0.933 -1.6651 -3.3971 2.299 1.299 1.799 1.799 -2.5311 2.799 0.799 2.299 1.299 -2.5311 2.6651 -0.799 -1.1281 -3.934 -0.799 0.6039 0.933 -1.1281 -3.934 -1.9111 -2.5311 -3.1511 3.419 0.179 2.609 0.989 -3.1511 -2.5311 -1.9111 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 9 9 10 10 11 11 12 14 15 16 17 17 22 22 23 27 28 29 22 24 23 24 14 15 12 16 13 18 13 20 21 18 20 21 23 27 28 29 30 30 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 823 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001600000003060C000000000005801F400001E04000000000C0C81DE0232C7B208140AB40724624470E3F8E0612A3848983C36EC980DA6A2E4B19B84302A64C011EAE80790C0100E30000100000041006000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methylbenzenesulfonic acid [4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] 4-methylbenzenesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-methoxyphenyl] 4-methylbenzenesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-methoxy-phenyl] 4-methylbenzenesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-methylbenzenesulfonic acid [4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-methoxy-phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H18N2O4S2/c1-16-7-10-19(11-8-16)32(27,28)30-21-12-9-17(14-22(21)29-2)13-18(15-25)24-26-20-5-3-4-6-23(20)31-24/h3-14H,1-2H3/b18-13- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YBSMLKUKDRICKX-AQTBWJFISA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.07079941 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H18N2O4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)C=C(C#N)C3=NC4=CC=CC=C4S3)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)S(=O)(=O)OC2=C(C=C(C=C2)/C=C(/C#N)\C3=NC4=CC=CC=C4S3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 462.07079941 32 0 0 0 1 1 0 0 1 -1