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5931-69-1 molecular structure
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(2E)-2-[(4-fluorophenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid

ChemBase ID: 11147
Molecular Formular: C12H11FN2O3S
Molecular Mass: 282.2907432
Monoisotopic Mass: 282.04744144
SMILES and InChIs

SMILES:
C\1(=N/c2ccc(F)cc2)/N(C(=O)CC(S1)C(=O)O)C
Canonical SMILES:
CN1C(=O)CC(S/C/1=N/c1ccc(cc1)F)C(=O)O
InChI:
InChI=1S/C12H11FN2O3S/c1-15-10(16)6-9(11(17)18)19-12(15)14-8-4-2-7(13)3-5-8/h2-5,9H,6H2,1H3,(H,17,18)/b14-12+
InChIKey:
TZEVEERZPLQFTQ-WYMLVPIESA-N

Cite this record

CBID:11147 http://www.chembase.cn/molecule-11147.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-2-[(4-fluorophenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
IUPAC Traditional name
(2E)-2-[(4-fluorophenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
Synonyms
2-(4-Fluorophenylimino)-3-methyl-4-oxo-[1,3]thiazinane-6-carboxylic acid
CAS Number
5931-69-1
MDL Number
MFCD01907703
PubChem SID
160974454
PubChem CID
2877219

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2877219 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.157481  H Acceptors
H Donor LogD (pH = 5.5) 0.25072578 
LogD (pH = 7.4) -1.2330468  Log P 1.2955244 
Molar Refractivity 69.9276 cm3 Polarizability 25.970165 Å3
Polar Surface Area 69.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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