Ethyl {[5-(4-chlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]sulfanyl}acetate
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Basic information
- CAS
1164459-87-3- Standard SMILES
CCOC(=O)CSC1=NC(=O)/C(=C\c2ccc(Cl)cc2)S1- InChIKey
ZAKMNXNKYSLRSY-YRNVUSSQSA-N- Molecular formula
- C14H12ClNO3S2
- Average molar mass
- 341.8 g/mol
- Monoisotopic mass
- 340.9947133
Names & identifiers
- Preferred name
- Ethyl {[5-(4-chlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]sulfanyl}acetate
- IUPAC
- ethyl 2-[[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetate
- English name
- ethyl {[5-(4-chlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]sulfanyl}acetate
- Molecular formula
- C14H12ClNO3S2
- Molecular weight
- 341.84
Names & synonyms
SMR000163306MLS000544133ethyl {[5-(4-chlorobenzylidene)-4-oxo-4,5-dihydro-1,3-thiazol-2-yl]sulfanyl}acetateCHEMBL1454951BDBM66048cid_5286239HMS1549M16HMS2363E21KUC105854NKSC-8-170STK753982AKOS001704180
Show more names
ethyl 2-[[(5E)-5-[(4-chlorophenyl)methylidene]-4-oxo-1,3-thiazol-2-yl]sulfanyl]acetateNCGC00173101-01ST081023AG-205/34706049SR-01000513748SR-01000513748-1BRD-K03600170-001-08-62-[[(5E)-5-(4-chlorobenzylidene)-4-keto-2-thiazolin-2-yl]thio]acetic acid ethyl ester
Database identifiers
- CAS
1164459-87-3- PubChem CID
- 5286239
- ChEMBL
CHEMBL1454951
Properties
Computed structural propertiesFilling in
- XLogP
- 4.3
- Topological polar surface area
- 106 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 471
Physicochemical properties
- Boiling point
- 481.136 · 481.136±55.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.4 · 1.400±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- -2.662 · -2.662±0.20(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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