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

C7H11NO3S — CID 45119290

IUPACpropyl 2-oxo-1,3-thiazolidine-3-carboxylate
SMILESCCCOC(=O)N1CCSC1=O
InChIInChI=1S/C7H11NO3S/c1-2-4-11-6(9)8-3-5-12-7(8)10/h2-5H2,1H3
InChIKeyAACNAMMZBVXXPB-UHFFFAOYSA-N
MW189.24 g/mol
LogP1.70
Rot. Bonds2

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

propyl 2-oxo-1,3-thiazolidine-3-carboxylate (PubChem CID 45119290) has the molecular formula C7H11NO3S and a molecular weight of 189.24 g/mol. Its IUPAC name is propyl 2-oxo-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Namepropyl 2-oxo-1,3-thiazolidine-3-carboxylate
PubChem CID45119290
Molecular FormulaC7H11NO3S
Molecular Weight189.24 g/mol
Exact Mass189.05
IUPAC Namepropyl 2-oxo-1,3-thiazolidine-3-carboxylate
SMILESCCCOC(=O)N1CCSC1=O
InChIInChI=1S/C7H11NO3S/c1-2-4-11-6(9)8-3-5-12-7(8)10/h2-5H2,1H3
InChIKeyAACNAMMZBVXXPB-UHFFFAOYSA-N
XLogP1.70
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
LogP ≤ 51.70
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 propyl 2-oxo-1,3-thiazolidine-3-carboxylate?
The IUPAC name of propyl 2-oxo-1,3-thiazolidine-3-carboxylate (CID 45119290) is propyl 2-oxo-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for propyl 2-oxo-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for propyl 2-oxo-1,3-thiazolidine-3-carboxylate is CCCOC(=O)N1CCSC1=O.
What is the InChIKey of propyl 2-oxo-1,3-thiazolidine-3-carboxylate?
The InChIKey is AACNAMMZBVXXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3S/c1-2-4-11-6(9)8-3-5-12-7(8)10/h2-5H2,1H3.
What are the key properties of propyl 2-oxo-1,3-thiazolidine-3-carboxylate?
propyl 2-oxo-1,3-thiazolidine-3-carboxylate has a molecular weight of 189.24 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-oxo-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 45119290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).