59459452 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 16 8 8 7 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 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 6 10 14 29 14 6 12 6 7 8 9 15 16 17 18 19 20 21 22 23 11 12 13 24 25 26 14 27 28 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 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 6.7871 2.5896 3.1249 7.2871 8.5472 7.5961 9.4982 8.8562 8.2381 5.9781 5.027 6.2871 4.2839 3.3328 9.3066 10.0879 9.6898 9.4458 9.0478 8.2665 7.6485 8.0465 8.8278 4.5384 5.3181 5.9226 4.7724 3.9928 2 -0.4333 0.8747 -0.7725 1.1056 -0.1545 0.1545 -0.4635 0.7965 -1.1056 0.1545 -0.1545 1.1056 0.5146 0.2056 -1.0532 -0.6551 0.1261 0.605 1.3862 0.9881 -0.914 -1.6952 -1.2972 -0.5362 -0.7019 1.6072 0.8963 1.062 0.6831 8 8 8 8 8 1 1 4 4 10 6 10 6 12 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 213 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000400000000000000000000000000160000000000000000000000000018000001E04000800000E00C1D2042E8912081208AC0010F74C0000F0A071083840500D284008002012609100844000048000E040009811020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-tert-butylthiazol-5-yl)propanoic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-tert-butyl-5-thiazolyl)propanoic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-<I>tert</I>-butyl-1,3-thiazol-5-yl)propanoic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-tert-butyl-1,3-thiazol-5-yl)propanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-tert-butylthiazol-5-yl)propionic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H15NO2S/c1-10(2,3)9-11-6-7(14-9)4-5-8(12)13/h6H,4-5H2,1-3H3,(H,12,13) InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PIGJGXZHYJLUPA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 213.08234989 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H15NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 213.30 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C1=NC=C(S1)CCC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C1=NC=C(S1)CCC(=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 2021.05.07 213.08234989 14 0 0 0 0 0 0 0 1 -1