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479482-38-7 molecular structure
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6-chloro-4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-2H-1λ6,5,2-thieno[2,3-e][1λ6,2]thiazine-3-carboxamide

ChemBase ID: 164328
Molecular Formular: C12H10ClN3O4S3
Molecular Mass: 391.8735
Monoisotopic Mass: 390.9521965
SMILES and InChIs

SMILES:
C1(=C(c2c(S(=O)(=O)N1C)cc(s2)Cl)O)C(=O)Nc1ncc(s1)C
Canonical SMILES:
Cc1cnc(s1)NC(=O)C1=C(O)c2sc(cc2S(=O)(=O)N1C)Cl
InChI:
InChI=1S/C12H10ClN3O4S3/c1-5-4-14-12(21-5)15-11(18)8-9(17)10-6(3-7(13)22-10)23(19,20)16(8)2/h3-4,17H,1-2H3,(H,14,15,18)
InChIKey:
MXKICRYCQXZDES-UHFFFAOYSA-N

Cite this record

CBID:164328 http://www.chembase.cn/molecule-164328.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-2H-1λ6,5,2-thieno[2,3-e][1λ6,2]thiazine-3-carboxamide
IUPAC Traditional name
6-chloro-4-hydroxy-2-methyl-N-(5-methyl-1,3-thiazol-2-yl)-1,1-dioxo-1λ6,5,2-thieno[2,3-e][1λ6,2]thiazine-3-carboxamide
Synonyms
6-Chloro-4-hydroxy-2-methyl-N-(5-methyl-2-thiazolyl)-2H-thieno[2,3-e]-1,2-thiazine-3-carboxamide 1,1-Dioxide
CAS Number
479482-38-7
PubChem SID
162258463
PubChem CID
54689453

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C366640 external link Add to cart
PubChem 54689453 external link
Data Source Data ID Price
TRC
C366640 external link Add to cart Please log in.
Data Source Data ID
PubChem 54689453 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.0238187  H Acceptors
H Donor LogD (pH = 5.5) -0.46148303 
LogD (pH = 7.4) -0.5450295  Log P 2.1356063 
Molar Refractivity 89.4795 cm3 Polarizability 33.982365 Å3
Polar Surface Area 99.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C366640 external link
Used in the preparation of hydroxythienothiazinecarboxamidedioxides as anti-inflammatory agents, analgesics, and antirheumatic agents.

REFERENCES

REFERENCES

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  • • Fu, J.Y., et al.: J. Biol. Chem., 265, 16737 (1990)
  • • Berg, J., et al.: Inflamm. Res., 48, 369 (1990)
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PATENTS

PATENTS

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INTERNET

INTERNET

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