70436267 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 51 52 53 16 16 8 8 8 8 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 6 1 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 3 4 4 5 6 7 7 8 8 8 9 9 9 13 13 14 15 15 16 16 17 17 18 18 19 19 19 20 20 21 21 22 22 22 23 23 24 24 25 26 27 27 28 29 30 31 31 31 32 32 32 8 12 12 13 10 15 11 16 10 11 12 14 9 10 33 11 34 35 14 17 18 20 21 23 24 27 36 28 37 25 26 31 25 38 26 39 29 30 32 29 40 30 41 42 43 28 44 45 46 47 48 49 50 51 52 53 1 1 1 1 1 1 1 1 2 2 2 1 1 1 1 1 1 1 1 2 2 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 8 1 9 10 33 3 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 51 52 53 6.2619 4.6783 8.2619 6.2619 8.2619 7.7619 4.6783 6.7619 6.2619 7.7619 6.7619 5.2619 3.732 3.732 9.2619 6.7619 2.866 2.866 11.2619 9.7619 9.7619 7.7619 6.2619 7.7619 10.7619 10.7619 2 2 6.7619 8.2619 12.2619 8.2619 6.1419 5.7869 5.7869 2.866 2.866 9.4519 9.4519 5.6419 8.0719 11.0719 11.0719 1.4631 1.4631 6.4519 8.8819 12.2619 12.8819 12.2619 7.7249 8.5719 8.7988 2.9641 3.7688 1.232 -0.5 2.9641 0.366 2.1594 2.0981 1.232 2.0981 0.366 2.9641 3.4641 2.4641 1.232 -1.366 3.9641 1.9641 1.232 2.0981 0.366 -3.0981 -2.232 -1.366 2.0981 0.366 3.4641 2.4641 -3.0981 -2.232 1.232 -3.9641 2.0981 1.6306 0.8335 4.5841 1.3441 2.635 -0.1709 -2.232 -0.8291 2.635 -0.1709 3.7741 2.1541 -3.635 -2.232 0.6121 1.232 1.852 -4.2741 -4.501 -3.6541 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 8 13 13 14 15 15 16 16 17 18 19 19 20 21 22 22 23 24 27 12 13 12 14 9 14 17 18 20 21 23 24 27 28 25 26 25 26 29 30 29 30 28 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 631 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A38006000000000000000000000000001600000003060C000000000005801F400001E04000000000C0C85DE00B2CFB2081408AC0324F24C0083F9A0612A3848983D366C980C26B2E4B19B863A28E4C01148E807D3C0000E20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis-p-tolyl 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylthio)butanedioic acid bis(4-methylphenyl) ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis(4-methylphenyl) 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis(4-methylphenyl) 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 bis(4-methylphenyl) 2-(1,3-benzothiazol-2-ylsulfanyl)butanedioate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylthio)succinic acid bis-p-tolyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H21NO4S2/c1-16-7-11-18(12-8-16)29-23(27)15-22(24(28)30-19-13-9-17(2)10-14-19)32-25-26-20-5-3-4-6-21(20)31-25/h3-14,22H,15H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IYJXINJLQNMICU-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 6.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.09120050 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H21NO4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)OC(=O)CC(C(=O)OC2=CC=C(C=C2)C)SC3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC=C(C=C1)OC(=O)CC(C(=O)OC2=CC=C(C=C2)C)SC3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 463.09120050 32 1 0 1 0 0 0 0 1 -1