4-tert-butyl-2-[(5-chloro-3,4-dinitrothiophen-2-yl)sulfanyl]-1,3-thiazole

• ChemBase ID: 83061
• Molecular Formular: C11H10ClN3O4S3
• Molecular Mass: 379.8628
• Monoisotopic Mass: 378.9521965
• SMILES: s1c(c(c(c1Cl)[N+](=O)[O-])[N+](=O)[O-])Sc1nc(cs1)C(C)(C)C
• Canonical SMILES: [O-][N+](=O)c1c(Sc2scc(n2)C(C)(C)C)sc(c1[N+](=O)[O-])Cl
• InChI: InChI=1S/C11H10ClN3O4S3/c1-11(2,3)5-4-20-10(13-5)22-9-7(15(18)19)6(14(16)17)8(12)21-9/h4H,1-3H3
• InChIKey: LCDYDKNMLZKONB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-tert-butyl-2-[(5-chloro-3,4-dinitrothiophen-2-yl)sulfanyl]-1,3-thiazole
• IUPAC Traditional name: 4-tert-butyl-2-[(5-chloro-3,4-dinitrothiophen-2-yl)sulfanyl]-1,3-thiazole
• Synonyms: 4-(tert-butyl)-2-[(5-chloro-3,4-dinitro-2-thienyl)thio]-1,3-thiazole

Database IDs

• MDL Number: MFCD00112954
• PubChem SID: 162070180
• PubChem CID: 2779524

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.0323815
• LogD (pH = 7.4): 6.0323915
• Log P: 6.0323915
• Molar Refractivity: 86.5975 cm^3
• Polarizability: 32.803535 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false