Basic information
- Standard SMILES
COc1cc(C#N)ccc1C=C(C(C)=O)c1nnc(C)s1- InChIKey
JGZXRCZZJPIAFM-UHFFFAOYSA-N- Molecular formula
- C15H13N3O2S
- Average molar mass
- 299.3 g/mol
- Monoisotopic mass
- 299.07284784
Names & identifiers
- Preferred name
- 3-Methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobut-1-en-1-yl]benzonitrile
- IUPAC
- 3-methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobut-1-enyl]benzonitrile
Names & synonyms
SCHEMBL1398190JGZXRCZZJPIAFM-UHFFFAOYSA-N3-Methoxy-4-[2-(5-methyl-1,3,4-thiadiazol-2-yl)-3-oxobut-1-en-1-yl]benzonitrile
Database identifiers
- PubChem CID
- 67017987
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 471
Related reactions
3 records
Compound notes
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