14377854 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 10 10 10 13 13 13 8 9 11 13 11 12 24 12 7 8 18 9 11 14 10 15 16 17 12 19 20 21 22 23 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 11 9 14 2 1 8 1 6 10 15 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 5.9543 2.9511 3.4863 8.9086 7.7496 5.4543 4.6453 6.2633 4.9543 7.2144 3.6942 7.9575 2 4.5483 6.7017 5.0191 4.3478 5.4543 6.9233 7.7029 1.8084 1.4103 2.1916 9.3693 0.9255 0.3346 -1.3127 0.0255 1.3127 -0.6133 -0.0255 -0.0255 0.9255 -0.3346 -0.3346 0.3346 0.0255 -0.6379 0.4129 1.5421 1.0544 -1.2333 -0.882 -0.7163 0.6152 -0.166 -0.5641 0.4404 5 6 7 8 11 10 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 221 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 2 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 00000371C0623800400000000000000000000000000160000000000000000000000000000000001E04100800000828C5C006820802C00608080000900800000000400010000081880000020008200020054000021000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2R,4S)-4-methoxycarbonylthiazolidin-2-yl]acetic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2R,4S)-4-methoxycarbonyl-2-thiazolidinyl]acetic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2<I>R</I>,4<I>S</I>)-4-methoxycarbonyl-1,3-thiazolidin-2-yl]acetic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2R,4S)-4-methoxycarbonyl-1,3-thiazolidin-2-yl]acetic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2R,4S)-4-methoxycarbonyl-1,3-thiazolidin-2-yl]ethanoic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 2-[(2R,4S)-4-carbomethoxythiazolidin-2-yl]acetic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C7H11NO4S/c1-12-7(11)4-3-13-5(8-4)2-6(9)10/h4-5,8H,2-3H2,1H3,(H,9,10)/t4-,5-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 IPRMFZLRUKNBKC-RFZPGFLSSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 205.04087901 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C7H11NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 205.23 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)C1CSC(N1)CC(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 COC(=O)[C@H]1CS[C@@H](N1)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 101 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 205.04087901 13 2 2 0 0 0 0 0 1 -1