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309265-90-5 molecular structure
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(2E)-2-[(4-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid

ChemBase ID: 11149
Molecular Formular: C13H14N2O4S
Molecular Mass: 294.32626
Monoisotopic Mass: 294.06742794
SMILES and InChIs

SMILES:
C\1(=N/c2ccc(cc2)OC)/N(C(=O)CC(S1)C(=O)O)C
Canonical SMILES:
COc1ccc(cc1)/N=C\1/SC(CC(=O)N1C)C(=O)O
InChI:
InChI=1S/C13H14N2O4S/c1-15-11(16)7-10(12(17)18)20-13(15)14-8-3-5-9(19-2)6-4-8/h3-6,10H,7H2,1-2H3,(H,17,18)/b14-13+
InChIKey:
SHHMYICJNAACAQ-BUHFOSPRSA-N

Cite this record

CBID:11149 http://www.chembase.cn/molecule-11149.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-2-[(4-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
IUPAC Traditional name
(2E)-2-[(4-methoxyphenyl)imino]-3-methyl-4-oxo-1,3-thiazinane-6-carboxylic acid
Synonyms
2-(4-Methoxy-phenylimino)-3-methyl-4-oxo-[1,3]thiazinane-6-carboxylic acid
CAS Number
309265-90-5
MDL Number
MFCD01819448
PubChem SID
160974456
PubChem CID
2877666

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 2877666 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.8096492  H Acceptors
H Donor LogD (pH = 5.5) -0.028037403 
LogD (pH = 7.4) -1.5101849  Log P 0.76262105 
Molar Refractivity 76.1744 cm3 Polarizability 28.758257 Å3
Polar Surface Area 79.2 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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