5-benzoyl-2-N-methyl-1,3-thiazole-2,4-diamine

• ChemBase ID: 312068
• Molecular Formular: C11H11N3OS
• Molecular Mass: 233.28954
• Monoisotopic Mass: 233.06228299
• SMILES: c1(c(nc(s1)NC)N)C(=O)c1ccccc1
• Canonical SMILES: CNc1nc(c(s1)C(=O)c1ccccc1)N
• InChI: InChI=1S/C11H11N3OS/c1-13-11-14-10(12)9(16-11)8(15)7-5-3-2-4-6-7/h2-6H,12H2,1H3,(H,13,14)
• InChIKey: SQWPGESDJHLLBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzoyl-2-N-methyl-1,3-thiazole-2,4-diamine
• IUPAC Traditional name: 5-benzoyl-2-N-methyl-1,3-thiazole-2,4-diamine
• Synonyms: [4-amino-2-(methylamino)-1,3-thiazol-5-yl](phenyl)methanone

Database IDs

• CAS Number: 107401-74-1
• MDL Number: MFCD04060946

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7960181
• LogD (pH = 7.4): 2.796386
• Log P: 2.7963908
• Molar Refractivity: 66.307 cm^3
• Polarizability: 23.87693 Å^3
• Polar Surface Area: 68.01 Å^2