(2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate

C13H15NO6S — CID 57258948

IUPAC(2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate
SMILESCCC(=O)Oc1ccccc1OC(=O)N1CCS(=O)(=O)C1
InChIInChI=1S/C13H15NO6S/c1-2-12(15)19-10-5-3-4-6-11(10)20-13(16)14-7-8-21(17,18)9-14/h3-6H,2,7-9H2,1H3
InChIKeyLOQGGQBSKWPLIQ-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.19
Rot. Bonds3

About (2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate

(2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate (PubChem CID 57258948) has the molecular formula C13H15NO6S and a molecular weight of 313.33 g/mol. Its IUPAC name is (2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Name(2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate
PubChem CID57258948
Molecular FormulaC13H15NO6S
Molecular Weight313.33 g/mol
Exact Mass313.06
IUPAC Name(2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate
SMILESCCC(=O)Oc1ccccc1OC(=O)N1CCS(=O)(=O)C1
InChIInChI=1S/C13H15NO6S/c1-2-12(15)19-10-5-3-4-6-11(10)20-13(16)14-7-8-21(17,18)9-14/h3-6H,2,7-9H2,1H3
InChIKeyLOQGGQBSKWPLIQ-UHFFFAOYSA-N
XLogP1.19
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate?
The IUPAC name of (2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate (CID 57258948) is (2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for (2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for (2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate is CCC(=O)Oc1ccccc1OC(=O)N1CCS(=O)(=O)C1.
What is the InChIKey of (2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate?
The InChIKey is LOQGGQBSKWPLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6S/c1-2-12(15)19-10-5-3-4-6-11(10)20-13(16)14-7-8-21(17,18)9-14/h3-6H,2,7-9H2,1H3.
What are the key properties of (2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate?
(2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate has a molecular weight of 313.33 g/mol, XLogP of 1.19, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propanoyloxyphenyl) 1,1-dioxo-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 57258948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).