Basic information
- CAS
292034-11-8- Standard SMILES
COc1cc(C=C2SC(=S)N(C3CCCCC3)C2=O)ccc1OC(=O)c1cccc(C)c1- InChIKey
CRSGYCIRPWMTSJ-UHFFFAOYSA-N- Molecular formula
- C25H25NO4S2
- Average molar mass
- 467.6 g/mol
- Monoisotopic mass
- 467.12250063
Names & identifiers
- Preferred name
- 4-[(3-Cyclohexyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]-2-methoxyphenyl 3-methylbenzoate
- IUPAC
- [4-[(3-cyclohexyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-methylbenzoate
- English name
- (Z)-4-((3-Cyclohexyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-2-methoxyphenyl 3-methylbenzoate
- Molecular formula
- C25H25NO4S2
- Molecular weight
- 467.6
Names & synonyms
4-[(3-CYCLOHEXYL-4-OXO-2-SULFANYLIDENE-1,3-THIAZOLIDIN-5-YLIDENE)METHYL]-2-METHOXYPHENYL 3-METHYLBENZOATECBMicro_029405DTXSID2011190244-[(3-Cyclohexyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]-2-methoxyphenyl 3-methylbenzoate292034-11-8TOSLAB 544730(Z)-4-((3-Cyclohexyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)-2-methoxyphenyl 3-methylbenzoateBenzoic acid, 3-methyl-, 4-[(3-cyclohexyl-4-oxo-2-thioxo-5-thiazolidinylidene)methyl]-2-methoxyphenyl ester
Database identifiers
- CAS
292034-11-8- PubChem CID
- 2865232
- DTXSID
DTXSID201119024
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 113 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 748
Physicochemical properties
- Boiling point
- 656.6 · 656.6±65.0 °C(Predicted)
- Density
- 1.34 · 1.34±0.1 g/cm3(Predicted)
- pka
- -2.92 · -2.92±0.20(Predicted)
Chemistry & industry
Suppliers4 total
PHARMEKS Ltd.[email protected]
Interbioscreen Ltd.[email protected]
OTAVA-BB[email protected]
TOSLAB-BB—
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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