3-methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid

C11H13N3O4S2 — CID 60868639

IUPAC3-methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CCN2CCSC2=O)c1C(=O)O
InChIInChI=1S/C11H13N3O4S2/c1-6-8(10(16)17)9(20-13-6)12-7(15)2-3-14-4-5-19-11(14)18/h2-5H2,1H3,(H,12,15)(H,16,17)
InChIKeyCKOSRKIWISQWEZ-UHFFFAOYSA-N
MW315.38 g/mol
LogP1.65
Rot. Bonds5

About 3-methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid

3-methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 60868639) has the molecular formula C11H13N3O4S2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID60868639
Molecular FormulaC11H13N3O4S2
Molecular Weight315.38 g/mol
Exact Mass315.03
IUPAC Name3-methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CCN2CCSC2=O)c1C(=O)O
InChIInChI=1S/C11H13N3O4S2/c1-6-8(10(16)17)9(20-13-6)12-7(15)2-3-14-4-5-19-11(14)18/h2-5H2,1H3,(H,12,15)(H,16,17)
InChIKeyCKOSRKIWISQWEZ-UHFFFAOYSA-N
XLogP1.65
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid 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 3-methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid (CID 60868639) is 3-methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)CCN2CCSC2=O)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is CKOSRKIWISQWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S2/c1-6-8(10(16)17)9(20-13-6)12-7(15)2-3-14-4-5-19-11(14)18/h2-5H2,1H3,(H,12,15)(H,16,17).
What are the key properties of 3-methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 315.38 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-(2-oxo-1,3-thiazolidin-3-yl)propanoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60868639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).