dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate

C7H11NO4S — CID 28775163

IUPACdimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1CS[C@@H](C(=O)OC)N1
InChIInChI=1S/C7H11NO4S/c1-11-6(9)4-3-13-5(8-4)7(10)12-2/h4-5,8H,3H2,1-2H3/t4-,5+/m1/s1
InChIKeyZZAHPKXSIYXTAP-UHNVWZDZSA-N
MW205.23 g/mol
LogP-0.64
Rot. Bonds2

About dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate

dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate (PubChem CID 28775163) has the molecular formula C7H11NO4S and a molecular weight of 205.23 g/mol. Its IUPAC name is dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate
PubChem CID28775163
Molecular FormulaC7H11NO4S
Molecular Weight205.23 g/mol
Exact Mass205.04
IUPAC Namedimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate
SMILESCOC(=O)[C@H]1CS[C@@H](C(=O)OC)N1
InChIInChI=1S/C7H11NO4S/c1-11-6(9)4-3-13-5(8-4)7(10)12-2/h4-5,8H,3H2,1-2H3/t4-,5+/m1/s1
InChIKeyZZAHPKXSIYXTAP-UHNVWZDZSA-N
XLogP-0.64
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.23
LogP ≤ 5-0.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl (2R,4S)-1,3-thiazolidine-2,4-dicarboxylate
CID 7010165
2-methoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 70149669
methyl (2R,4R)-2-tert-butyl-1,3-thiazolidine-4-carboxylate
CID 10921607
methyl (4R)-2-tert-butyl-1,3-thiazolidine-4-carboxylate
CID 11542981
methyl (2S,4R)-2-propyl-1,3-thiazolidine-4-carboxylate
CID 101131834
methyl (2R,4R)-2-(2-methylpropyl)-1,3-thiazolidine-4-carboxylate
CID 101131848
methyl (3R,5S)-5-methylthiomorpholine-3-carboxylate
CID 12858816
methyl 2-phenyl-1,3-thiazolidine-4-carboxylate
CID 14790914
2-ethoxycarbonyl-1,3-thiazolidine-4-carboxylic acid
CID 57312911
(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 54758943
methyl 5-tert-butylthiomorpholine-3-carboxylate
CID 65170978
methyl (2S)-aziridine-2-carboxylate
CID 10329257

Frequently Asked Questions

What is the IUPAC name of dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate?
The IUPAC name of dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate (CID 28775163) is dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate.
What is the SMILES notation for dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate?
The canonical SMILES for dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate is COC(=O)[C@H]1CS[C@@H](C(=O)OC)N1.
What is the InChIKey of dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate?
The InChIKey is ZZAHPKXSIYXTAP-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H11NO4S/c1-11-6(9)4-3-13-5(8-4)7(10)12-2/h4-5,8H,3H2,1-2H3/t4-,5+/m1/s1.
What are the key properties of dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate?
dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate has a molecular weight of 205.23 g/mol, XLogP of -0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2S,4S)-1,3-thiazolidine-2,4-dicarboxylate is sourced from PubChem (CID 28775163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).