3-Ethyl-5-(3-methyl-5-(methylthio)-1,3,4-thiadiazol-2(3H)-ylidene)-2-thioxothiazolidin-4-one

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Basic information

CAS: 3891-77-8
Standard SMILES: CCN1C(=O)C(=C2SC(SC)=NN2C)SC1=S
InChIKey: OTIHSEDAOTZRGC-UHFFFAOYSA-N
Molecular formula: C9H11N3OS4
Average molar mass: 305.5 g/mol
Monoisotopic mass: 304.97849668

Names & identifiers

Preferred name: 3-Ethyl-5-(3-methyl-5-(methylthio)-1,3,4-thiadiazol-2(3H)-ylidene)-2-thioxothiazolidin-4-one
IUPAC: 3-ethyl-5-(3-methyl-5-methylsulfanyl-1,3,4-thiadiazol-2-ylidene)-2-sulfanylidene-1,3-thiazolidin-4-one

Names & synonyms

3891-77-83-Ethyl-5-(3-methyl-5-(methylthio)-1,3,4-thiadiazol-2(3H)-ylidene)-2-thioxothiazolidin-4-one3-ETHYL-5-[3-METHYL-5-(METHYLTHIO)-1,3,4-THIADIAZOL-2(3H)-YLIDENE]RHODANINEOTIHSEDAOTZRGC-UHFFFAOYSA-NDTXSID201119898NS000468443-Ethyl-5-[3-methyl-5-(methylsulfanyl)-1,3,4-thiadiazol-2(3H)-ylidene]-2-sulfanylidene-1,3-thiazolidin-4-one3-Ethyl-5-[3-methyl-5-(methylthio)-1,3,4-thiadiazol-2(3H)-ylidene]-2-thioxo-4-thiazolidinone

Database identifiers

CAS: 3891-77-8
PubChem CID: 77502
DTXSID: DTXSID201119898
EC Number: 223-440-7

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 144 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 7
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 446

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

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Compound notes

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