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

• ChemBase ID: 283859
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: c1(sc(nc1C)c1n(c(cc1)C)C)C(=O)C(=O)O
• Canonical SMILES: OC(=O)C(=O)c1sc(nc1C)c1ccc(n1C)C
• InChI: 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)
• InChIKey: FNUXIWUABSFWJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(1,5-dimethyl-1H-pyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid
• IUPAC Traditional name: [2-(1,5-dimethylpyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl](oxo)acetic acid
• Synonyms: 2-[2-(1,5-dimethyl-1H-pyrrol-2-yl)-4-methyl-1,3-thiazol-5-yl]-2-oxoacetic acid

Database IDs

• MDL Number: MFCD08558480
• PubChem SID: 180669390
• PubChem CID: 19616915

CALCULATED PROPERTIES

• Acid pKa: 2.7951083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7865938
• LogD (pH = 7.4): -1.6336603
• Log P: 1.8609828
• Molar Refractivity: 77.624 cm^3
• Polarizability: 25.701092 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.463

Product Information

• Purity: 95%