62932950 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 16 8 8 7 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 2 2 3 4 4 5 5 5 5 6 6 6 7 7 7 9 9 9 10 10 11 13 13 14 14 15 15 16 17 17 17 8 11 12 32 12 8 10 6 7 9 18 8 19 20 12 21 22 23 24 25 11 13 14 15 26 16 27 16 17 28 29 30 31 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 1 1 5 6 7 9 18 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 5.5443 10.1279 8.6279 5.5443 7.6279 7.1279 8.6279 6.1279 7.1279 4.5981 4.5981 9.1279 3.732 3.732 2.866 2.866 2 7.0079 7.7105 7.0202 9.2105 8.5202 6.591 6.8179 7.6648 3.732 3.732 2.3291 2.31 1.4631 1.69 10.4379 -0.0057 -0.933 -1.799 1.6038 -0.067 0.799 -0.067 0.799 -0.933 1.299 0.299 -0.933 1.799 -0.201 1.299 0.299 1.799 -0.067 1.0111 1.4096 0.1451 0.5436 -0.623 -1.47 -1.243 2.419 -0.821 -0.011 2.336 2.109 1.2621 -1.47 8 8 8 8 3 8 8 8 8 8 8 1 1 4 4 5 10 10 11 13 14 15 8 11 8 10 9 11 13 14 15 16 16 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 285 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C072300040000000000000000000000000016000000030000000000000005801F000001E04000800000D0881DE0032C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E09191846008648000E8C8079891020E10000040000001002000008000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)butanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)butanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)butanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-methyl-4-(5-methyl-1,3-benzothiazol-2-yl)butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H15NO2S/c1-8-3-4-11-10(5-8)14-12(17-11)6-9(2)7-13(15)16/h3-5,9H,6-7H2,1-2H3,(H,15,16) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PCPVXKNBWGKHST-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.08234989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H15NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.33 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)SC(=N2)CC(C)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC2=C(C=C1)SC(=N2)CC(C)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 249.08234989 17 1 0 1 0 0 0 0 1 -1