3-(5-methyl-1,3-thiazol-2-yl)-2-oxopropanoic acid

C7H7NO3S — CID 130880749

IUPAC3-(5-methyl-1,3-thiazol-2-yl)-2-oxopropanoic acid
SMILESCc1cnc(CC(=O)C(=O)O)s1
InChIInChI=1S/C7H7NO3S/c1-4-3-8-6(12-4)2-5(9)7(10)11/h3H,2H2,1H3,(H,10,11)
InChIKeyCXRCJVBTNLXGIZ-UHFFFAOYSA-N
MW185.20 g/mol
LogP0.65
Rot. Bonds3

About 3-(5-methyl-1,3-thiazol-2-yl)-2-oxopropanoic acid

3-(5-methyl-1,3-thiazol-2-yl)-2-oxopropanoic acid (PubChem CID 130880749) has the molecular formula C7H7NO3S and a molecular weight of 185.20 g/mol. Its IUPAC name is 3-(5-methyl-1,3-thiazol-2-yl)-2-oxopropanoic acid.

Molecular Properties

Compound Name3-(5-methyl-1,3-thiazol-2-yl)-2-oxopropanoic acid
PubChem CID130880749
Molecular FormulaC7H7NO3S
Molecular Weight185.20 g/mol
Exact Mass185.01
IUPAC Name3-(5-methyl-1,3-thiazol-2-yl)-2-oxopropanoic acid
SMILESCc1cnc(CC(=O)C(=O)O)s1
InChIInChI=1S/C7H7NO3S/c1-4-3-8-6(12-4)2-5(9)7(10)11/h3H,2H2,1H3,(H,10,11)
InChIKeyCXRCJVBTNLXGIZ-UHFFFAOYSA-N
XLogP0.65
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.20
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-2-oxopropanoic acid?
The IUPAC name of 3-(5-methyl-1,3-thiazol-2-yl)-2-oxopropanoic acid (CID 130880749) is 3-(5-methyl-1,3-thiazol-2-yl)-2-oxopropanoic acid.
What is the SMILES notation for 3-(5-methyl-1,3-thiazol-2-yl)-2-oxopropanoic acid?
The canonical SMILES for 3-(5-methyl-1,3-thiazol-2-yl)-2-oxopropanoic acid is Cc1cnc(CC(=O)C(=O)O)s1.
What is the InChIKey of 3-(5-methyl-1,3-thiazol-2-yl)-2-oxopropanoic acid?
The InChIKey is CXRCJVBTNLXGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO3S/c1-4-3-8-6(12-4)2-5(9)7(10)11/h3H,2H2,1H3,(H,10,11).
What are the key properties of 3-(5-methyl-1,3-thiazol-2-yl)-2-oxopropanoic acid?
3-(5-methyl-1,3-thiazol-2-yl)-2-oxopropanoic acid has a molecular weight of 185.20 g/mol, XLogP of 0.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-1,3-thiazol-2-yl)-2-oxopropanoic acid is sourced from PubChem (CID 130880749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).