methyl 2-phenyl-1,3-thiazole-4-carboxylate

• ChemBase ID: 811349
• Molecular Formular: C11H9NO2S
• Molecular Mass: 219.25966
• Monoisotopic Mass: 219.03539953
• SMILES: s1c(nc(c1)C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)c1csc(n1)c1ccccc1
• InChI: InChI=1S/C11H9NO2S/c1-14-11(13)9-7-15-10(12-9)8-5-3-2-4-6-8/h2-7H,1H3
• InChIKey: VGWOUTBYGICCLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-phenyl-1,3-thiazole-4-carboxylate
• IUPAC Traditional name: methyl 2-phenyl-1,3-thiazole-4-carboxylate
• Synonyms: 2-PHENYLTHIAZOLE-4-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 7113-02-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8461351
• LogD (pH = 7.4): 2.846136
• Log P: 2.846136
• Molar Refractivity: 68.0213 cm^3
• Polarizability: 22.823385 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%