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7177-97-1 molecular structure
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3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

ChemBase ID: 228799
Molecular Formular: C13H10ClNO3S2
Molecular Mass: 327.8064
Monoisotopic Mass: 326.97906287
SMILES and InChIs

SMILES:
N1(C(=S)S/C(=C\c2ccc(Cl)cc2)/C1=O)CCC(=O)O
Canonical SMILES:
OC(=O)CCN1C(=S)S/C(=C\c2ccc(cc2)Cl)/C1=O
InChI:
InChI=1S/C13H10ClNO3S2/c14-9-3-1-8(2-4-9)7-10-12(18)15(13(19)20-10)6-5-11(16)17/h1-4,7H,5-6H2,(H,16,17)/b10-7-
InChIKey:
NEACZKMYFFINAR-YFHOEESVSA-N

Cite this record

CBID:228799 http://www.chembase.cn/molecule-228799.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
IUPAC Traditional name
3-[(5Z)-5-[(4-chlorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
Synonyms
3-[5-(4-Chloro-benzylidene)-4-oxo-2-thioxo-thiazolidin-3-yl]-propionic acid
CAS Number
7177-97-1
MDL Number
MFCD00591104
PubChem SID
164284709
PubChem CID
1201122

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-00757 external link Add to cart Please log in.
Data Source Data ID
PubChem 1201122 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9735074  H Acceptors
H Donor LogD (pH = 5.5) 1.7476125 
LogD (pH = 7.4) 0.10847755  Log P 3.2825453 
Molar Refractivity 84.6974 cm3 Polarizability 32.480488 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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