2-[methyl(phenyl)amino]-4H-thieno[3,2-d][1,3]thiazin-4-one

• ChemBase ID: 289589
• Molecular Formular: C13H10N2OS2
• Molecular Mass: 274.3613
• Monoisotopic Mass: 274.02345495
• SMILES: O=c1c2c(ccs2)nc(N(C)c2ccccc2)s1
• Canonical SMILES: CN(c1nc2ccsc2c(=O)s1)c1ccccc1
• InChI: InChI=1S/C13H10N2OS2/c1-15(9-5-3-2-4-6-9)13-14-10-7-8-17-11(10)12(16)18-13/h2-8H,1H3
• InChIKey: MESMPGDSDNSESV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(phenyl)amino]-4H-thieno[3,2-d][1,3]thiazin-4-one
• IUPAC Traditional name: 2-[methyl(phenyl)amino]thieno[3,2-d][1,3]thiazin-4-one
• Synonyms: 2-(Methyl(phenyl)amino)-4H-thieno[3,2-d][1,3]thiazin-4-one

Database IDs

• CAS Number: 892292-63-6
• PubChem SID: 180675120
• PubChem CID: 3243363

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.895296
• LogD (pH = 7.4): 3.87203
• Log P: 3.9374099
• Molar Refractivity: 78.1399 cm^3
• Polarizability: 28.402744 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%