4-methoxy-3-methyl-2,3-dihydro-1,3-benzothiazol-2-imine

• ChemBase ID: 116212
• Molecular Formular: C9H10N2OS
• Molecular Mass: 194.2535
• Monoisotopic Mass: 194.05138395
• SMILES: c1(=N)n(c2c(s1)cccc2OC)C
• Canonical SMILES: COc1cccc2c1n(C)c(=N)s2
• InChI: InChI=1S/C9H10N2OS/c1-11-8-6(12-2)4-3-5-7(8)13-9(11)10/h3-5,10H,1-2H3
• InChIKey: CBSRIQYPJRDWTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-methyl-2,3-dihydro-1,3-benzothiazol-2-imine
• IUPAC Traditional name: 4-methoxy-3-methyl-1,3-benzothiazol-2-imine
• Synonyms: 4-methoxy-3-methyl-1,3-benzothiazol-2(3H)-imine

Database IDs

• MDL Number: MFCD03030159
• PubChem SID: 162101174
• PubChem CID: 12215624

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7451422
• LogD (pH = 7.4): 1.8643495
• Log P: 1.8661041
• Molar Refractivity: 65.8775 cm^3
• Polarizability: 20.715681 Å^3
• Polar Surface Area: 36.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.57

Product Information

• Purity: 95+%