54266936 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 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 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 8 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 25 25 26 26 27 27 28 19 24 22 24 9 13 14 21 13 23 20 24 9 10 11 29 30 31 32 33 34 35 36 37 13 15 16 17 18 17 38 18 39 40 41 20 25 26 23 42 43 23 44 45 27 46 28 47 28 48 49 1 1 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 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 4.6783 6.2619 12.2619 9.2619 10.7619 8.2619 4.6783 13.7619 12.7619 14.2619 14.2619 10.7619 11.2619 9.7619 9.7619 11.2619 9.2619 10.7619 3.732 3.732 8.2619 6.7619 7.7619 5.2619 2.866 2.866 2 2 13.4519 12.1793 12.8695 13.7249 14.5719 14.7988 14.7988 14.5719 13.7249 9.4519 11.8819 8.6419 11.0719 7.6793 8.3695 6.1793 6.8695 2.866 2.866 1.4631 1.4631 3.7688 2.9641 -2.232 1.232 -3.0981 2.9641 2.1594 -3.0981 -3.0981 -3.9641 -2.232 -1.366 -2.232 0.366 -1.366 -0.5 -0.5 0.366 3.4641 2.4641 1.232 2.0981 2.0981 2.9641 3.9641 1.9641 3.4641 2.4641 -2.5611 -3.3101 -3.7087 -4.2741 -4.501 -3.6541 -2.542 -1.6951 -1.922 -1.903 -0.5 -0.5 0.903 1.02 0.6215 1.886 1.4875 4.5841 1.3441 3.7741 2.1541 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 12 12 14 14 15 16 19 19 20 25 26 27 19 24 20 24 15 16 17 18 17 18 20 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 523 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A380060000000000000000000000000016000000030600000000000005801F400001E04000000000D0CA5DE02B2CFB2081408AC03A4F24C0283F9A0652A3848983D766CD80C26B2E4B59F863928E4C01148E98798EC2CCE20000000000001004000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 isobutyl 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxo-propoxy]benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(1,3-benzothiazol-2-ylthio)-2-oxopropoxy]benzoic acid 2-methylpropyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylpropyl 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxopropoxy]benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylpropyl 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxopropoxy]benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylpropyl 4-[3-(1,3-benzothiazol-2-ylsulfanyl)-2-oxidanylidene-propoxy]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-(1,3-benzothiazol-2-ylthio)-2-keto-propoxy]benzoic acid isobutyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H21NO4S2/c1-14(2)11-26-20(24)15-7-9-17(10-8-15)25-12-16(23)13-27-21-22-18-5-3-4-6-19(18)28-21/h3-10,14H,11-13H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RHKKRBHHYRXHMW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.09120050 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H21NO4S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 415.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)COC(=O)C1=CC=C(C=C1)OCC(=O)CSC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)COC(=O)C1=CC=C(C=C1)OCC(=O)CSC2=NC3=CC=CC=C3S2 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 2021.05.07 415.09120050 28 0 0 0 0 0 0 0 1 -1