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34552-84-6 molecular structure
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4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide

ChemBase ID: 157732
Molecular Formular: C14H13N3O5S
Molecular Mass: 335.33512
Monoisotopic Mass: 335.05759153
SMILES and InChIs

SMILES:
Cc1cc(no1)NC(=O)C1=C(c2ccccc2S(=O)(=O)N1C)O
Canonical SMILES:
Cc1onc(c1)NC(=O)C1=C(O)c2ccccc2S(=O)(=O)N1C
InChI:
InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)
InChIKey:
YYUAYBYLJSNDCX-UHFFFAOYSA-N

Cite this record

CBID:157732 http://www.chembase.cn/molecule-157732.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
IUPAC Traditional name
isoxicam
4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-2H-1λ6,2-benzothiazine-3-carboxamide
Synonyms
Isoxicam
isoxicam
伊索昔康
CAS Number
34552-84-6
EC Number
252-084-5
MDL Number
MFCD00079374
PubChem SID
162251869
24895947
PubChem CID
54677972

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54677972 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.359653  H Acceptors
H Donor LogD (pH = 5.5) -0.39166653 
LogD (pH = 7.4) -1.8514644  Log P 0.77024204 
Molar Refractivity 85.7921 cm3 Polarizability 31.372087 Å3
Polar Surface Area 112.74 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
RTECS
DL0703000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Target
Others expand Show data source
Gene Information
human ... PTGS1(5742), PTGS2(5743) expand Show data source
Mechanism of Action
Prostaglandin antagonist expand Show data source
Grade
analytical standard expand Show data source
Salt Data
Free Base expand Show data source
Application(s)
Analgesic expand Show data source
Antiinflammatory expand Show data source
Antipyretic agent expand Show data source
Empirical Formula (Hill Notation)
C14H13N3O5S expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • DiPasquale, G. et al., Agents Actions, 1975, 5, 256, (pharmacol)
  • • Zinnes, H. et al., J. Med. Chem., 1982, 25, 12, (synth, pharmacol)
  • • Yakatan, G.J., Semin. Arthritis Rheum., 1982, 12, 153, (rev)
  • • DiPasquale, G., Drugs of Today (Barcelona), 1983, 19, 119, (rev)
  • • Borondy, P.E. et al., Drug Metab. Dispos., 1984, 12, 444, (metab)
  • • Svoboda, J. et al., Coll. Czech. Chem. Comm., 1986, 51, 1133, (synth)
  • • Dalla Croce, P. et al., J. Chem. Res., Synop., 1986, 150, (synth)
  • • Woolf, T.F. et al., Drug Metab. Dispos., 1989, 17, 662, (metab, exp)
  • • Woolf, T.F. et al., Eur. J. Drug Metab. Pharmacokinet., 1992, 17, 21, (metab, human)
  • • Tsai, R. et al., Helv. Chim. Acta, 1993, 76, 842, (pKa, props)
  • • Martindale, The Extra Pharmacopoeia, 30th edn., Pharmaceutical Press, 1993, 21
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PATENTS

PATENTS

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INTERNET

INTERNET

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