6306829 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 16 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 2 2 3 4 4 5 6 6 7 8 8 8 9 10 10 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 24 25 25 26 28 28 28 6 9 12 27 27 7 9 29 7 16 17 11 14 15 10 11 29 30 19 20 21 22 27 19 31 20 32 25 33 26 34 23 24 28 35 36 23 37 24 38 39 40 26 41 42 43 44 45 1 1 1 1 2 1 2 3 1 2 2 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 10 9 29 11 30 8 2 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 4.6783 10.7619 10.7619 4.6783 7.2619 3.732 3.732 7.7619 5.2619 6.2619 6.7619 9.7619 12.2619 8.2619 8.2619 2.866 2.866 14.2619 9.2619 9.2619 12.7619 12.7619 13.7619 13.7619 2 2 11.2619 15.2619 6.7619 6.4519 7.9519 7.9519 2.866 2.866 9.5719 9.5719 12.4519 12.4519 14.0719 14.0719 1.4631 1.4631 15.2619 15.8819 15.2619 1.2377 -0.433 -2.1651 -0.3717 2.1651 0.933 -0.067 -0.433 0.433 0.433 -0.433 -0.433 -1.299 0.433 -1.299 1.433 -0.567 -1.299 0.433 -1.299 -0.433 -2.1651 -0.433 -2.1651 0.933 -0.067 -1.299 -1.299 1.299 -0.9699 0.9699 -1.836 2.053 -1.187 0.9699 -1.836 0.1039 -2.702 0.1039 -2.702 1.243 -0.377 -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 1 1 4 4 6 6 7 8 8 12 12 13 13 14 15 16 17 18 18 21 22 25 6 9 7 9 7 16 17 14 15 19 20 21 22 19 20 25 26 23 24 23 24 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 653 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000001600000003060C000000000005801F400001E04000000000C0C81DE0032CFB2081408BC0724F24C00A3F8A0652A3848983D366CD80CA6B2E4B59B863B28E4C011E8E98798C8308E6000000000000100C000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]phenyl] 4-methylbenzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylbenzoic acid [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(<I>E</I>)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-methylbenzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]phenyl] 4-methylbenzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-ethenyl]phenyl] 4-methylbenzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-methylbenzoic acid [4-[(E)-2-(1,3-benzothiazol-2-yl)-2-cyano-vinyl]phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C24H16N2O2S/c1-16-6-10-18(11-7-16)24(27)28-20-12-8-17(9-13-20)14-19(15-25)23-26-21-4-2-3-5-22(21)29-23/h2-14H,1H3/b19-14+ InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NTZCADRZBOTKLW-XMHGGMMESA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.09324893 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C24H16N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)C=C(C#N)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=CC=C(C=C1)C(=O)OC2=CC=C(C=C2)/C=C(\C#N)/C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 91.2 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 396.09324893 29 0 0 0 1 1 0 0 1 -1