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27052-12-6 molecular structure
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2-[(4-methoxyphenyl)amino]-4,5-dihydro-1,3-thiazol-4-one

ChemBase ID: 229154
Molecular Formular: C10H10N2O2S
Molecular Mass: 222.2636
Monoisotopic Mass: 222.04629857
SMILES and InChIs

SMILES:
N1=C(SCC1=O)Nc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)NC1=NC(=O)CS1
InChI:
InChI=1S/C10H10N2O2S/c1-14-8-4-2-7(3-5-8)11-10-12-9(13)6-15-10/h2-5H,6H2,1H3,(H,11,12,13)
InChIKey:
CADDZOBCSQHROY-UHFFFAOYSA-N

Cite this record

CBID:229154 http://www.chembase.cn/molecule-229154.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-methoxyphenyl)amino]-4,5-dihydro-1,3-thiazol-4-one
IUPAC Traditional name
2-[(4-methoxyphenyl)amino]-5H-1,3-thiazol-4-one
Synonyms
2-(4-Methoxy-phenylamino)-thiazol-4-one
CAS Number
27052-12-6
MDL Number
MFCD01364753
PubChem SID
164285064
PubChem CID
1359749

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-01405 external link Add to cart Please log in.
Data Source Data ID
PubChem 1359749 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8814728  H Acceptors
H Donor LogD (pH = 5.5) -0.23871623 
LogD (pH = 7.4) -1.411375  Log P 1.3663672 
Molar Refractivity 60.315 cm3 Polarizability 22.683125 Å3
Polar Surface Area 50.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.77 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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