methyl 2-amino-4-methyl-1,3-benzothiazole-6-carboxylate

• ChemBase ID: 123504
• Molecular Formular: C10H10N2O2S
• Molecular Mass: 222.2636
• Monoisotopic Mass: 222.04629857
• SMILES: n1c(sc2c1c(cc(C(=O)OC)c2)C)N
• Canonical SMILES: COC(=O)c1cc(C)c2c(c1)sc(n2)N
• InChI: InChI=1S/C10H10N2O2S/c1-5-3-6(9(13)14-2)4-7-8(5)12-10(11)15-7/h3-4H,1-2H3,(H2,11,12)
• InChIKey: UCCRMZWBOIVMKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-4-methyl-1,3-benzothiazole-6-carboxylate
• IUPAC Traditional name: methyl 2-amino-4-methyl-1,3-benzothiazole-6-carboxylate
• Synonyms: methyl 2-amino-4-methylbenzo[d]thiazole-6-carboxylate

Database IDs

• PubChem SID: 162217857
• PubChem CID: 22634159

CALCULATED PROPERTIES

• Acid pKa: 16.745132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.463102
• LogD (pH = 7.4): 2.4854016
• Log P: 2.4856942
• Molar Refractivity: 58.3689 cm^3
• Polarizability: 22.946066 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true