2-amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide

• ChemBase ID: 5836
• Molecular Formular: C14H12FN5OS2
• Molecular Mass: 349.4063832
• Monoisotopic Mass: 349.04673025
• SMILES: s1ccnc1NC(=O)c1c(cc(c(c1)Sc1n(ccn1)C)F)N
• Canonical SMILES: Nc1cc(F)c(cc1C(=O)Nc1nccs1)Sc1nccn1C
• InChI: InChI=1S/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21)
• InChIKey: YUCYMQBDBXVNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide
• IUPAC Traditional name: 2-amino-4-fluoro-5-[(1-methylimidazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide
• Synonyms: 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE; 2-amino-4-fluoro-5-((1-methyl-1h-imidazol-2-yl)thio)-n-thiazol-2-ylbenzamide

Database IDs

• CAS Number: 603107-76-2
• PubChem SID: 99444681; 160969263
• PubChem CID: 449003

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.315248
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.253827
• LogD (pH = 7.4): 3.348718
• Log P: 3.3501549
• Molar Refractivity: 91.1989 cm^3
• Polarizability: 32.86543 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.36
• LOG S: -3.54
• Solubility (Water): 9.98e-02 g/l

PROPERTIES

Product Information

• Purity: 97%

DETAILS

DrugBank - DB08210

Drug information: experimental