4-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one

• ChemBase ID: 773998
• Molecular Formular: C12H10N2OS2
• Molecular Mass: 262.3506
• Monoisotopic Mass: 262.02345495
• SMILES: N1(C(=O)CSc2c1cccc2)Cc1nccs1
• Canonical SMILES: O=C1CSc2c(N1Cc1nccs1)cccc2
• InChI: InChI=1S/C12H10N2OS2/c15-12-8-17-10-4-2-1-3-9(10)14(12)7-11-13-5-6-16-11/h1-6H,7-8H2
• InChIKey: JTERJEIUNZMCFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-thiazol-2-ylmethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
• IUPAC Traditional name: 4-(1,3-thiazol-2-ylmethyl)-2H-1,4-benzothiazin-3-one
• Synonyms: 4-(1,3-thiazol-2-ylmethyl)-2H-1,4-benzothiazin-3(4H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.549477
• LogD (pH = 7.4): 1.5496645
• Log P: 1.5496669
• Molar Refractivity: 69.5323 cm^3
• Polarizability: 26.749979 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.64
• LOG S: -3.37
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2