59458863 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 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 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 13 13 15 15 15 6 10 14 15 14 6 12 6 7 8 9 16 17 18 19 20 21 22 23 24 11 12 13 25 26 27 14 28 29 30 31 32 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 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 30 31 32 7.1485 2.9511 3.4863 7.6485 8.9086 7.9575 9.8596 9.2176 8.5995 6.3395 5.3884 6.6485 4.6453 3.6942 2 9.668 10.4493 10.0512 9.8072 9.4092 8.6279 8.0099 8.4079 9.1892 4.8998 5.6795 6.284 5.1338 4.3542 1.8084 1.4103 2.1916 -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 0.5657 -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 1.1554 0.3741 -0.0239 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 2019.06.18 225 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 00000371E0723000400000000000000000000000000160000000000000000000000000018000001E04000000000E00C1D2062E8912081408AC0010F74C0000F0A071083840500D284008002012609100840000048000E040009811020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(2-tert-butylthiazol-5-yl)propanoate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-tert-butyl-5-thiazolyl)propanoic acid methyl ester IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(2-<I>tert</I>-butyl-1,3-thiazol-5-yl)propanoate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(2-tert-butyl-1,3-thiazol-5-yl)propanoate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 methyl 3-(2-tert-butyl-1,3-thiazol-5-yl)propanoate IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 3-(2-tert-butylthiazol-5-yl)propionic acid methyl ester InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C11H17NO2S/c1-11(2,3)10-12-7-8(15-10)5-6-9(13)14-4/h7H,5-6H2,1-4H3 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KHKQWIOWTUOEFI-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 227.09799996 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C11H17NO2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 227.33 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(C)C1=NC=C(S1)CCC(=O)OC SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CC(C)(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 2021.05.07 227.09799996 15 0 0 0 0 0 0 0 1 -1