tert-butyl N-(2-phenyl-1,3-thiazol-4-yl)carbamate

• ChemBase ID: 282597
• Molecular Formular: C14H16N2O2S
• Molecular Mass: 276.35404
• Monoisotopic Mass: 276.09324876
• SMILES: n1c(NC(=O)OC(C)(C)C)csc1c1ccccc1
• Canonical SMILES: O=C(Nc1csc(n1)c1ccccc1)OC(C)(C)C
• InChI: InChI=1S/C14H16N2O2S/c1-14(2,3)18-13(17)16-11-9-19-12(15-11)10-7-5-4-6-8-10/h4-9H,1-3H3,(H,16,17)
• InChIKey: BGEDTHGKLBEQIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-phenyl-1,3-thiazol-4-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-phenyl-1,3-thiazol-4-yl)carbamate
• Synonyms: tert-butyl N-(2-phenyl-1,3-thiazol-4-yl)carbamate

Database IDs

• MDL Number: MFCD11865102
• PubChem SID: 180668128
• PubChem CID: 50986470

CALCULATED PROPERTIES

• Acid pKa: 12.630207
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1622133
• LogD (pH = 7.4): 4.162225
• Log P: 4.1622276
• Molar Refractivity: 86.9737 cm^3
• Polarizability: 29.47909 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.017

Product Information

• Purity: 95%