3-((4,5-Dihydro-4-methyl-5-(4-oxo-3-(2-propen-1-yl)-2-thioxo-5-thiazolidinylidene)-1,3,4-thiadiazol-2-yl)thio)propanoic acid
Basic information
- CAS
24075-57-8- Standard SMILES
C=CCN1C(=O)C(=C2SC(SCCC(=O)O)=NN2C)SC1=S- InChIKey
BWPACKUSUFELQM-UHFFFAOYSA-N- Molecular formula
- C12H13N3O3S4
- Average molar mass
- 375.5 g/mol
- Monoisotopic mass
- 374.98397598
Names & identifiers
- Preferred name
- 3-((4,5-Dihydro-4-methyl-5-(4-oxo-3-(2-propen-1-yl)-2-thioxo-5-thiazolidinylidene)-1,3,4-thiadiazol-2-yl)thio)propanoic acid
- IUPAC
- 3-[[4-methyl-5-(4-oxo-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
Names & synonyms
24075-57-83-[[4,5-Dihydro-4-methyl-5-[4-oxo-3-(2-propen-1-yl)-2-thioxo-5-thiazolidinylidene]-1,3,4-thiadiazol-2-yl]thio]propanoic acid3-((4,5-Dihydro-4-methyl-5-(4-oxo-3-(2-propen-1-yl)-2-thioxo-5-thiazolidinylidene)-1,3,4-thiadiazol-2-yl)thio)propanoic acidRefChem:272941DTXSID801103930NS00052218
Database identifiers
- CAS
24075-57-8- PubChem CID
- 91118
- DTXSID
DTXSID801103930- EC Number
- 246-007-4
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 181 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 6
- Heavy atoms
- 22
- Formal charge
- 0
- Complexity
- 602
Experimental & physicochemical properties
Endocrine DisruptorsPotential endocrine disrupting compound
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Compound notes
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