2-[2-(1,5-dimethylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid

C12H12N2O3S — CID 19616915

IUPAC2-[2-(1,5-dimethylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid
SMILESCc1nc(-c2ccc(C)n2C)sc1C(=O)C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-6-4-5-8(14(6)3)11-13-7(2)10(18-11)9(15)12(16)17/h4-5H,1-3H3,(H,16,17)
InChIKeyFNUXIWUABSFWJU-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.03
Rot. Bonds3

About 2-[2-(1,5-dimethylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid

2-[2-(1,5-dimethylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid (PubChem CID 19616915) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-[2-(1,5-dimethylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(1,5-dimethylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid
PubChem CID19616915
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Name2-[2-(1,5-dimethylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid
SMILESCc1nc(-c2ccc(C)n2C)sc1C(=O)C(=O)O
InChIInChI=1S/C12H12N2O3S/c1-6-4-5-8(14(6)3)11-13-7(2)10(18-11)9(15)12(16)17/h4-5H,1-3H3,(H,16,17)
InChIKeyFNUXIWUABSFWJU-UHFFFAOYSA-N
XLogP2.03
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[2-(1,5-dimethylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-(1,5-dimethylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid (CID 19616915) is 2-[2-(1,5-dimethylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(1,5-dimethylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(1,5-dimethylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid is Cc1nc(-c2ccc(C)n2C)sc1C(=O)C(=O)O.
What is the InChIKey of 2-[2-(1,5-dimethylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid?
The InChIKey is FNUXIWUABSFWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-6-4-5-8(14(6)3)11-13-7(2)10(18-11)9(15)12(16)17/h4-5H,1-3H3,(H,16,17).
What are the key properties of 2-[2-(1,5-dimethylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid?
2-[2-(1,5-dimethylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid has a molecular weight of 264.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,5-dimethylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid is sourced from PubChem (CID 19616915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).