58291243 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 16 8 8 7 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 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 10 10 10 11 13 13 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 12 13 8 11 8 12 14 6 7 8 23 10 24 25 26 27 28 11 12 15 29 30 31 16 14 19 20 17 32 18 33 18 34 35 21 36 22 37 22 38 39 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 5 6 7 8 23 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 4.6783 6.2619 7.7619 4.6783 6.2619 6.7619 5.2619 6.7619 6.2619 6.2619 6.7619 5.2619 3.732 3.732 6.7619 7.7619 7.7619 8.2619 2.866 2.866 2 2 5.9519 7.2368 7.2368 5.2619 4.6419 5.2619 5.7249 5.9519 6.7988 6.4519 8.0719 8.0719 8.8819 2.866 2.866 1.4631 1.4631 2.9028 0.366 -0.5 1.2933 -1.366 -2.232 -1.366 -0.5 2.0981 -3.0981 1.232 2.0981 2.5981 1.5981 2.9641 1.232 2.9641 2.0981 3.0981 1.0981 2.5981 1.5981 -0.8291 -2.6306 -1.8335 -0.746 -1.366 -1.986 -2.7881 -3.635 -3.4081 3.501 0.6951 3.501 2.0981 3.7181 0.4781 2.9081 1.2881 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 9 9 11 13 13 14 15 16 17 19 20 21 12 13 12 14 7 11 15 16 14 19 20 17 18 18 21 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 389 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000D0C81DE0032CFB2081408AC0324F24C0083F8A0612A3848983D366C980C26B2E4B19B863A28E6C011E8E80790C0200E00000000000801000000000000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylbutanoic acid [2-(1,3-benzothiazol-2-yl)phenyl] ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [2-(1,3-benzothiazol-2-yl)phenyl] 2-methylbutanoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-methylbutyric acid [2-(1,3-benzothiazol-2-yl)phenyl] ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17NO2S/c1-3-12(2)18(20)21-15-10-6-4-8-13(15)17-19-14-9-5-7-11-16(14)22-17/h4-12H,3H2,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VJESQWAQZJAPFH-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.09799996 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(=O)OC1=CC=CC=C1C2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C)C(=O)OC1=CC=CC=C1C2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 67.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 311.09799996 22 1 0 1 0 0 0 0 1 -1