2-(4-tert-butylphenyl)-4-(4-chloro-3-nitrophenyl)-1,3-thiazole

• ChemBase ID: 84245
• Molecular Formular: C19H17ClN2O2S
• Molecular Mass: 372.86848
• Monoisotopic Mass: 372.06992647
• SMILES: n1c(c2ccc(cc2)C(C)(C)C)scc1c1cc(c(cc1)Cl)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(ccc1Cl)c1csc(n1)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H17ClN2O2S/c1-19(2,3)14-7-4-12(5-8-14)18-21-16(11-25-18)13-6-9-15(20)17(10-13)22(23)24/h4-11H,1-3H3
• InChIKey: RXNRNGNJXYADSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-tert-butylphenyl)-4-(4-chloro-3-nitrophenyl)-1,3-thiazole
• IUPAC Traditional name: 2-(4-tert-butylphenyl)-4-(4-chloro-3-nitrophenyl)-1,3-thiazole
• Synonyms: 2-[4-(tert-butyl)phenyl]-4-(4-chloro-3-nitrophenyl)-1,3-thiazole

Database IDs

• MDL Number: MFCD00207220
• PubChem SID: 162071361
• PubChem CID: 2781734

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.7789154
• LogD (pH = 7.4): 6.778969
• Log P: 6.77897
• Molar Refractivity: 111.9276 cm^3
• Polarizability: 40.366074 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false