2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylic acid

• ChemBase ID: 280056
• Molecular Formular: C7H6N2O2S
• Molecular Mass: 182.19974
• Monoisotopic Mass: 182.01499844
• SMILES: c12c(nc(s2)C)cc([nH]1)C(=O)O
• Canonical SMILES: Cc1nc2c(s1)[nH]c(c2)C(=O)O
• InChI: InChI=1S/C7H6N2O2S/c1-3-8-4-2-5(7(10)11)9-6(4)12-3/h2,9H,1H3,(H,10,11)
• InChIKey: YZIHYCUXUAYKKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylic acid
• IUPAC Traditional name: 2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylic acid
• Synonyms: 2-methyl-4H-pyrrolo[3,2-d][1,3]thiazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD11858133
• PubChem SID: 180665587
• PubChem CID: 39869143

CALCULATED PROPERTIES

• Acid pKa: 3.5803957
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7551917
• LogD (pH = 7.4): -2.1710997
• Log P: 1.0223521
• Molar Refractivity: 42.4798 cm^3
• Polarizability: 16.836796 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.811

Product Information

• Purity: 95%