(4-methylphenyl) 2-oxo-1,3-thiazolidine-4-carboxylate

C11H11NO3S — CID 143899776

IUPAC(4-methylphenyl) 2-oxo-1,3-thiazolidine-4-carboxylate
SMILESCc1ccc(OC(=O)C2CSC(=O)N2)cc1
InChIInChI=1S/C11H11NO3S/c1-7-2-4-8(5-3-7)15-10(13)9-6-16-11(14)12-9/h2-5,9H,6H2,1H3,(H,12,14)
InChIKeyKDYAWWFABSSWGR-UHFFFAOYSA-N
MW237.28 g/mol
LogP1.73
Rot. Bonds2

About (4-methylphenyl) 2-oxo-1,3-thiazolidine-4-carboxylate

(4-methylphenyl) 2-oxo-1,3-thiazolidine-4-carboxylate (PubChem CID 143899776) has the molecular formula C11H11NO3S and a molecular weight of 237.28 g/mol. Its IUPAC name is (4-methylphenyl) 2-oxo-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name(4-methylphenyl) 2-oxo-1,3-thiazolidine-4-carboxylate
PubChem CID143899776
Molecular FormulaC11H11NO3S
Molecular Weight237.28 g/mol
Exact Mass237.05
IUPAC Name(4-methylphenyl) 2-oxo-1,3-thiazolidine-4-carboxylate
SMILESCc1ccc(OC(=O)C2CSC(=O)N2)cc1
InChIInChI=1S/C11H11NO3S/c1-7-2-4-8(5-3-7)15-10(13)9-6-16-11(14)12-9/h2-5,9H,6H2,1H3,(H,12,14)
InChIKeyKDYAWWFABSSWGR-UHFFFAOYSA-N
XLogP1.73
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.28
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-oxo-1,3-thiazolidine-4-carboxylate?
The IUPAC name of (4-methylphenyl) 2-oxo-1,3-thiazolidine-4-carboxylate (CID 143899776) is (4-methylphenyl) 2-oxo-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for (4-methylphenyl) 2-oxo-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for (4-methylphenyl) 2-oxo-1,3-thiazolidine-4-carboxylate is Cc1ccc(OC(=O)C2CSC(=O)N2)cc1.
What is the InChIKey of (4-methylphenyl) 2-oxo-1,3-thiazolidine-4-carboxylate?
The InChIKey is KDYAWWFABSSWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO3S/c1-7-2-4-8(5-3-7)15-10(13)9-6-16-11(14)12-9/h2-5,9H,6H2,1H3,(H,12,14).
What are the key properties of (4-methylphenyl) 2-oxo-1,3-thiazolidine-4-carboxylate?
(4-methylphenyl) 2-oxo-1,3-thiazolidine-4-carboxylate has a molecular weight of 237.28 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-oxo-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 143899776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).