25251402 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 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 4 5 5 8 8 9 10 10 10 11 11 12 13 14 14 16 16 17 17 18 18 19 20 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 30 31 31 31 15 4 6 7 16 18 20 11 12 31 19 20 32 13 14 17 12 15 13 33 15 34 22 23 21 35 19 24 25 21 32 26 36 27 37 28 38 29 39 30 40 30 41 29 42 43 44 45 46 47 1 1 2 2 1 1 1 1 1 1 1 2 3 2 1 1 2 1 1 1 2 1 2 1 2 1 1 2 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 17 10 35 21 20 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 3.7619 5.2619 4.6783 4.7619 6.7619 4.3958 6.1279 4.6783 7.2619 6.2619 5.2619 6.2619 6.7619 5.2619 4.7619 5.7619 6.7619 3.732 3.732 5.2619 6.2619 6.7619 5.2619 2.866 2.866 7.2619 5.7619 2 2 6.7619 7.7619 6.7619 7.3819 4.9519 7.3819 7.0719 4.6419 2.866 2.866 7.8819 5.4519 1.4631 1.4631 7.0719 7.7619 8.3819 7.7619 0.433 -2.1651 3.8358 -1.299 -1.299 -2.6651 -1.6651 2.2264 4.7631 1.299 -0.433 -0.433 0.433 1.299 0.433 -3.0311 2.1651 3.5311 2.5311 3.0311 3.0311 -3.0311 -3.8971 4.0311 2.0311 -3.8971 -4.7631 3.5311 2.5311 -4.7631 -1.299 3.8971 0.433 1.836 2.1651 -2.4942 -3.8971 4.6511 1.4111 -3.8971 -5.3001 3.8411 2.2211 -5.3001 -1.919 -1.299 -0.679 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 3 3 8 8 10 10 11 11 12 14 16 16 18 18 19 22 23 24 25 26 27 28 18 20 19 20 13 14 12 15 13 15 22 23 19 24 25 26 27 28 29 30 30 29 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 831 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07B38006400000000000000000000000001600000003060C000000000005801F400001E06000000000C0E81DE2232C7B208140AB40724624470E3F8E0612F7848983C36EF980DA6A2E5B39B84302A64C011EAE80790C0100E20000121000049004000024200009200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-chloro-6-methoxy-phenyl] benzenesulfonate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenesulfonic acid [4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(<I>Z</I>)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] benzenesulfonate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]-2-chloro-6-methoxyphenyl] benzenesulfonate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]-2-chloranyl-6-methoxy-phenyl] benzenesulfonate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 benzenesulfonic acid [4-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]-2-chloro-6-methoxy-phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C23H15ClN2O4S2/c1-29-20-13-15(11-16(14-25)23-26-19-9-5-6-10-21(19)31-23)12-18(24)22(20)30-32(27,28)17-7-3-2-4-8-17/h2-13H,1H3/b16-11- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 AIJRACGTFZZTHW-WJDWOHSUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 5.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.0161770 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C23H15ClN2O4S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 483.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C(=CC(=C1)C=C(C#N)C2=NC3=CC=CC=C3S2)Cl)OS(=O)(=O)C4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C(=CC(=C1)/C=C(/C#N)\C2=NC3=CC=CC=C3S2)Cl)OS(=O)(=O)C4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 126 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 482.0161770 32 0 0 0 1 1 0 0 1 -1