4-[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

C11H9NO5S2 — CID 79140245

IUPAC4-[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCc1cc(=O)n(C(=O)CSc2csc(C(=O)O)c2)o1
InChIInChI=1S/C11H9NO5S2/c1-6-2-9(13)12(17-6)10(14)5-18-7-3-8(11(15)16)19-4-7/h2-4H,5H2,1H3,(H,15,16)
InChIKeyPFCYDFLFONHEKU-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.94
Rot. Bonds4

About 4-[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid

4-[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (PubChem CID 79140245) has the molecular formula C11H9NO5S2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
PubChem CID79140245
Molecular FormulaC11H9NO5S2
Molecular Weight299.33 g/mol
Exact Mass298.99
IUPAC Name4-[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid
SMILESCc1cc(=O)n(C(=O)CSc2csc(C(=O)O)c2)o1
InChIInChI=1S/C11H9NO5S2/c1-6-2-9(13)12(17-6)10(14)5-18-7-3-8(11(15)16)19-4-7/h2-4H,5H2,1H3,(H,15,16)
InChIKeyPFCYDFLFONHEKU-UHFFFAOYSA-N
XLogP1.94
TPSA89.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]sulfanylthiophene-2-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 4-[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The IUPAC name of 4-[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid (CID 79140245) is 4-[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is Cc1cc(=O)n(C(=O)CSc2csc(C(=O)O)c2)o1.
What is the InChIKey of 4-[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
The InChIKey is PFCYDFLFONHEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO5S2/c1-6-2-9(13)12(17-6)10(14)5-18-7-3-8(11(15)16)19-4-7/h2-4H,5H2,1H3,(H,15,16).
What are the key properties of 4-[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid?
4-[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(5-methyl-3-oxo-1,2-oxazol-2-yl)-2-oxoethyl]sulfanylthiophene-2-carboxylic acid is sourced from PubChem (CID 79140245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).