Rhodanine, 3-(3,4-dimethoxyphenethyl)-
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Basic information
- CAS
23522-20-5- Standard SMILES
COc1ccc(CCN2C(=O)CSC2=S)cc1OC- InChIKey
LZSZXGHWVPFNKT-UHFFFAOYSA-N- Molecular formula
- C13H15NO3S2
- Average molar mass
- 297.4 g/mol
- Monoisotopic mass
- 297.04933569
Names & identifiers
- Preferred name
- Rhodanine, 3-(3,4-dimethoxyphenethyl)-
- IUPAC
- 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
- English name
- 3-(3,4-Dimethoxyphenethyl)-2-thioxo-4-thiazolidinone
- Molecular formula
- C13H15NO3S2
- Molecular weight
- 297.39
Names & synonyms
23522-20-53-[2-(3,4-dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-oneRhodanine, 3-(3,4-dimethoxyphenethyl)-3-(3,4-dimethoxyphenethyl)-2-thioxothiazolidin-4-one4-Thiazolidinone, 3-[2-(3,4-dimethoxyphenyl)ethyl]-2-thioxo-3-[2-(3,4-dimethoxyphenyl)ethyl]-2-thioxo-1,3-thiazolidin-4-oneMFCD00087302NSC150548Maybridge3_005637Oprea1_662953MLS0011821613-(3,4-Dimethoxyphenethyl)-2-thioxo-4-thiazolidinone
Show more names
3-(3,4-DIMETHOXYPHENETHYL)-RHODANINE3-[2-(3,4-Dimethoxy-phenyl)-ethyl]-2-thioxo-thiazolidin-4-one
SCHEMBL4400604CHEMBL1530866Rhodanine,4-dimethoxyphenethyl)-DTXSID80302377HMS1447A05HMS2863M09CCG-49233NSC831539
Database identifiers
- CAS
23522-20-5- PubChem CID
- 289100
- DTXSID
DTXSID80302377- ChEMBL
CHEMBL1530866- Nikkaji
- J307.770E
Properties
Computed structural propertiesFilling in
- XLogP
- 2.8
- Topological polar surface area
- 96.2 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 351
Experimental & physicochemical properties
Solubility6.1 [ug/mL] (The mean of the results at pH 7.4)
Chemistry & industry
Applications
Uses3-[2-(3,4-Dimethoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one is used in preparation of arylmethylene and heterocyclylmethylene thiazolidinediones and analogs as tumor necrosis factor inhibitors.
Related reactions
0 records
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Compound notes
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