3-acetyl-2-ethyl-4-hydroxy-2H-1$l^{6},2-benzothiazine-1,1-dione

• ChemBase ID: 57372
• Molecular Formular: C12H13NO4S
• Molecular Mass: 267.30092
• Monoisotopic Mass: 267.0565289
• SMILES: c1ccc2c(c1)C(=C(N(S2(=O)=O)CC)C(=O)C)O
• Canonical SMILES: CCN1C(=C(O)c2c(S1(=O)=O)cccc2)C(=O)C
• InChI: InChI=1S/C12H13NO4S/c1-3-13-11(8(2)14)12(15)9-6-4-5-7-10(9)18(13,16)17/h4-7,15H,3H2,1-2H3
• InChIKey: LRHMRKQEBZKXKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-acetyl-2-ethyl-4-hydroxy-2H-1$l^{6},2-benzothiazine-1,1-dione
• IUPAC Traditional name: 3-acetyl-2-ethyl-4-hydroxy-1$l^{6},2-benzothiazine-1,1-dione
• Synonyms: 1-(2-Ethyl-4-hydroxy-1,1-dioxido-2H-1,2-benzothiazin-3-yl)ethanone

Database IDs

• CAS Number: 919751-89-6
• MDL Number: MFCD08747170
• PubChem SID: 162062135
• PubChem CID: 17587907

CALCULATED PROPERTIES

• Acid pKa: 5.048976
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.28298676
• LogD (pH = 7.4): -1.3645374
• Log P: 0.86380935
• Molar Refractivity: 68.9093 cm^3
• Polarizability: 26.485365 Å^3
• Polar Surface Area: 74.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false