58898126 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 7 8 9 9 9 10 10 10 11 11 11 12 14 14 14 6 8 13 14 13 6 12 6 9 10 15 8 11 16 17 12 18 19 20 21 22 23 13 24 25 26 27 28 29 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 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 7.1485 2.9511 3.4863 7.6485 8.9086 7.9575 5.3884 6.3395 9.6517 9.1165 4.6453 6.6485 3.6942 2 8.4478 4.8998 5.6795 10.0666 10.1124 9.2368 8.51 9.2454 9.7229 5.1338 4.3542 6.284 1.8084 1.4103 2.1916 -0.4197 0.8883 -0.759 1.1191 -0.141 0.1681 -0.141 0.1681 0.5282 -1.1191 0.5282 1.1191 0.2192 0.5793 -0.5558 -0.5227 -0.6884 0.0674 0.943 0.9889 -1.248 -1.7256 -0.9902 0.9099 1.0756 1.6207 1.1689 0.3877 -0.0104 8 8 8 8 8 1 1 4 4 8 6 8 6 12 12 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 197 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723000400000000000000000000000000160000000000000000000000000018000001E04000000000D00C1D2062E8912081408AC0010F74C0000F0A071083840500D384008002012609100840000048000E040009811020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(2-isopropylthiazol-5-yl)propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-propan-2-yl-5-thiazolyl)propanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(2-propan-2-yl-1,3-thiazol-5-yl)propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-isopropylthiazol-5-yl)propionic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C10H15NO2S/c1-7(2)10-11-6-8(14-10)4-5-9(12)13-3/h6-7H,4-5H2,1-3H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 CKSDIRGOVFTOKV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.2 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)C1=NC=C(S1)CCC(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)C1=NC=C(S1)CCC(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 67.4 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