Ethyl 1-[5-cyano-3-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-4-carboxylate
Basic information
- CAS
7064-42-8- Standard SMILES
CCCn1c(N2CCC(C(=O)OCC)CC2)c(C=C2SC(=S)N(c3c(C)n(C)n(-c4ccccc4)c3=O)C2=O)c(C)c(C#N)c1=O- InChIKey
IGMUDSDVFTYBPY-UHFFFAOYSA-N- Molecular formula
- C33H36N6O5S2
- Average molar mass
- 660.8 g/mol
- Monoisotopic mass
- 660.21886062
Names & identifiers
- Preferred name
- Ethyl 1-[5-cyano-3-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-4-carboxylate
- IUPAC
- ethyl 1-[5-cyano-3-[[3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-4-methyl-6-oxo-1-propyl-2-pyridinyl]piperidine-4-carboxylate
Names & synonyms
7064-42-8AC1NREUODTXSID60414447Ethyl 1-(5-cyano-3-{[3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl}-4-methyl-6-oxo-1-propyl-1,6-dihydropyridin-2-yl)piperidine-4-carboxylate
Database identifiers
- CAS
7064-42-8- PubChem CID
- 5265960
- DTXSID
DTXSID60414447
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 175 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 9
- Heavy atoms
- 46
- Formal charge
- 0
- Complexity
- 1,520
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…