59949683 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 16 8 8 7 6 6 6 6 6 6 6 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 8 10 11 8 11 9 20 9 10 11 6 7 9 12 8 13 14 15 16 17 10 18 19 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 5 6 9 7 12 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 6.7871 2.5896 3.1249 7.2871 4.2839 5.027 4.4918 5.9781 3.3328 6.2871 7.5961 4.8735 4.5384 5.3181 5.0982 4.6207 3.8853 5.9226 8.1858 2 -0.7934 0.5146 -1.1327 0.7455 0.1545 -0.5146 1.1327 -0.2056 -0.1545 0.7455 -0.2056 0.3461 -0.8963 -1.062 1.0038 1.7391 1.2616 1.247 -0.3972 0.323 8 8 8 8 5 8 1 1 4 4 5 8 8 11 10 11 7 10 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 151 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0623000400000000000000000000000000160000000000000000000000000018000001E04000800000D00C1D204AE8912081208AC0010F74C0000F0A071083840500D2840080020126091008440000480004040009811020C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-methyl-3-thiazol-5-yl-propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-methyl-3-(5-thiazolyl)propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (2<I>S</I>)-2-methyl-3-(1,3-thiazol-5-yl)propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-methyl-3-(1,3-thiazol-5-yl)propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-methyl-3-(1,3-thiazol-5-yl)propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (2S)-2-methyl-3-thiazol-5-yl-propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H9NO2S/c1-5(7(9)10)2-6-3-8-4-11-6/h3-5H,2H2,1H3,(H,9,10)/t5-/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 LOZDUEODFNJWKK-YFKPBYRVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 171.03539970 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H9NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 171.22 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(CC1=CN=CS1)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C[C@@H](CC1=CN=CS1)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 78.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 171.03539970 11 1 1 0 0 0 0 0 1 -1