methyl 2-oxo-1,3-thiazolidine-3-carboxylate

C5H7NO3S — CID 141077028

IUPACmethyl 2-oxo-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)N1CCSC1=O
InChIInChI=1S/C5H7NO3S/c1-9-4(7)6-2-3-10-5(6)8/h2-3H2,1H3
InChIKeySOXLXARYWNKKEQ-UHFFFAOYSA-N
MW161.18 g/mol
LogP0.92
Rot. Bonds

About methyl 2-oxo-1,3-thiazolidine-3-carboxylate

methyl 2-oxo-1,3-thiazolidine-3-carboxylate (PubChem CID 141077028) has the molecular formula C5H7NO3S and a molecular weight of 161.18 g/mol. Its IUPAC name is methyl 2-oxo-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-1,3-thiazolidine-3-carboxylate
PubChem CID141077028
Molecular FormulaC5H7NO3S
Molecular Weight161.18 g/mol
Exact Mass161.01
IUPAC Namemethyl 2-oxo-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)N1CCSC1=O
InChIInChI=1S/C5H7NO3S/c1-9-4(7)6-2-3-10-5(6)8/h2-3H2,1H3
InChIKeySOXLXARYWNKKEQ-UHFFFAOYSA-N
XLogP0.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.18
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-1,3-thiazolidine-3-carboxylate?
The IUPAC name of methyl 2-oxo-1,3-thiazolidine-3-carboxylate (CID 141077028) is methyl 2-oxo-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for methyl 2-oxo-1,3-thiazolidine-3-carboxylate is COC(=O)N1CCSC1=O.
What is the InChIKey of methyl 2-oxo-1,3-thiazolidine-3-carboxylate?
The InChIKey is SOXLXARYWNKKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3S/c1-9-4(7)6-2-3-10-5(6)8/h2-3H2,1H3.
What are the key properties of methyl 2-oxo-1,3-thiazolidine-3-carboxylate?
methyl 2-oxo-1,3-thiazolidine-3-carboxylate has a molecular weight of 161.18 g/mol, XLogP of 0.92, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 141077028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).