ethyl 2-(3-sulfanylidene-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetate

• ChemBase ID: 82808
• Molecular Formular: C12H13NO2S2
• Molecular Mass: 267.36712
• Monoisotopic Mass: 267.03877066
• SMILES: N1C(=S)C(CC(=O)OCC)Sc2ccccc12
• Canonical SMILES: CCOC(=O)CC1Sc2ccccc2NC1=S
• InChI: InChI=1S/C12H13NO2S2/c1-2-15-11(14)7-10-12(16)13-8-5-3-4-6-9(8)17-10/h3-6,10H,2,7H2,1H3,(H,13,16)
• InChIKey: CTXDYDXAQWIFEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(3-sulfanylidene-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetate
• IUPAC Traditional name: ethyl 2-(3-sulfanylidene-2,4-dihydro-1,4-benzothiazin-2-yl)acetate
• Synonyms: Ethyl 2-(3-thioxo-3,4-dihydro-2H-1,4-benzothiazin-2-yl)acetate

Database IDs

• CAS Number: 2832-87-3
• MDL Number: MFCD00174248
• PubChem SID: 162069927
• PubChem CID: 2779130

CALCULATED PROPERTIES

• Acid pKa: 5.435606
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2386718
• LogD (pH = 7.4): 1.3270437
• Log P: 2.5486925
• Molar Refractivity: 75.3063 cm^3
• Polarizability: 29.026707 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 106-108°C