57812799 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 16 16 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 13 13 17 17 17 18 18 18 10 12 13 16 14 25 15 26 14 15 16 17 16 10 11 20 13 14 12 15 19 21 22 23 24 18 27 28 29 30 31 1 1 1 1 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 10 1 9 13 14 3 1 11 9 12 15 19 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 7.5559 5.1646 8.3292 6.0659 6.928 4.6646 3.5823 4.9836 5.9379 6.7469 6.2469 7.2469 6.1591 7.3347 5.6591 4.5768 2.9945 2 5.6346 5.3482 7.1821 7.8534 6.7164 5.9882 8.6937 5.7014 3.5518 2.8236 1.9352 1.3834 2.0648 0.0802 1.3725 1.3725 -2.5934 2.3905 -1.5754 2.077 3.095 0.0802 0.668 -0.8709 -0.8709 1.477 1.477 -1.6799 2.1815 2.886 2.7814 -0.7739 0.2718 -1.4875 -0.9998 1.7488 2.073 1.874 -3.095 3.1578 3.482 3.398 2.7166 2.1648 3 5 10 11 13 15 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 363 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371C0723800600000000000000000000000000160000000000000000000000000000000001E04100800000828E5C006820802C00608080000900800000000400010000081880000020000200020004000001000B000000000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-(ethoxycarbonylsulfanylmethyl)thiazolidine-2,4-dicarboxylic acid IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-[(ethoxycarbonylthio)methyl]thiazolidine-2,4-dicarboxylic acid IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 (4<I>R</I>)-2-(ethoxycarbonylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-(ethoxycarbonylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-(ethoxycarbonylsulfanylmethyl)-1,3-thiazolidine-2,4-dicarboxylic acid IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 (4R)-2-[(carbethoxythio)methyl]thiazolidine-2,4-dicarboxylic acid InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C9H13NO6S2/c1-2-16-8(15)17-4-9(7(13)14)10-5(3-18-9)6(11)12/h5,10H,2-4H2,1H3,(H,11,12)(H,13,14)/t5-,9?/m0/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KJRSLZJMQQQDEQ-GXRJOMEUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -1.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.01842948 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C9H13NO6S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.3 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)SCC1(NC(CS1)C(=O)O)C(=O)O SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CCOC(=O)SCC1(N[C@@H](CS1)C(=O)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 164 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.01842948 18 2 1 1 0 0 0 0 1 -1