3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1-methyl-1H,3H,4H-2$l^{6},5,1-thieno[3,2-c][1$l^{6},2]thiazine-2,2,4-trione

• ChemBase ID: 82626
• Molecular Formular: C13H11ClN4O3S2
• Molecular Mass: 370.83444
• Monoisotopic Mass: 369.99610991
• SMILES: S1(=O)(=O)/C(=C\Nc2nc(cc(n2)Cl)C)/C(=O)c2c(N1C)ccs2
• Canonical SMILES: Cc1nc(N/C=C\2/C(=O)c3sccc3N(S2(=O)=O)C)nc(c1)Cl
• InChI: InChI=1S/C13H11ClN4O3S2/c1-7-5-10(14)17-13(16-7)15-6-9-11(19)12-8(3-4-22-12)18(2)23(9,20)21/h3-6H,1-2H3,(H,15,16,17)
• InChIKey: RYMNILTZGSGLAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1-methyl-1H,3H,4H-2$l^{6},5,1-thieno[3,2-c][1$l^{6},2]thiazine-2,2,4-trione
• IUPAC Traditional name: 3-{[(4-chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1-methyl-2$l^{6},5,1-thieno[3,2-c][1$l^{6},2]thiazine-2,2,4-trione
• Synonyms: 3-{[(4-Chloro-6-methylpyrimidin-2-yl)amino]methylidene}-1-methyl-1,2,3,4-tetrahydro-2lambda~6~-thieno[3,2-c][1,2]thiazine-2,2,4-trione

Database IDs

• MDL Number: MFCD00663536
• PubChem SID: 162069745
• PubChem CID: 44164283

CALCULATED PROPERTIES

• Acid pKa: 9.1885605
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2769234
• LogD (pH = 7.4): 1.2711574
• Log P: 1.277828
• Molar Refractivity: 90.6919 cm^3
• Polarizability: 33.603848 Å^3
• Polar Surface Area: 92.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant