Basic information
- CAS
444090-28-2- Standard SMILES
O=C(O)c1ccc(-c2ccc(C=c3sc4n(c3=O)C(c3ccc(F)cc3)C3=C(N=4)c4ccccc4CC3)o2)cc1Cl- InChIKey
QCEVHXBQTNHJCQ-UHFFFAOYSA-N- Molecular formula
- C32H20ClFN2O4S
- Average molar mass
- 583 g/mol
- Monoisotopic mass
- 582.0816342
Names & identifiers
- Preferred name
- 2-Chloro-4-[5-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
- IUPAC
- 2-chloro-4-[5-[[11-(4-fluorophenyl)-13-oxo-15-thia-12,17-diazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,16-pentaen-14-ylidene]methyl]furan-2-yl]benzoic acid
- English name
- 2-chloro-4-{5-[(7-(4-fluorophenyl)-9-oxo-5,7-dihydro-6H-benzo[h][1,3]thiazolo[2,3-b]quinazolin-10(9H)-ylidene)methyl]-2-furyl}benzoic acid
- Molecular formula
- C32H20ClFN2O4S
- Molecular weight
- 583.03
Names & synonyms
2-chloro-4-{5-[(7-(4-fluorophenyl)-9-oxo-5,7-dihydro-6H-benzo[h][1,3]thiazolo[2,3-b]quinazolin-10(9H)-ylidene)methyl]-2-furyl}benzoic acid
Database identifiers
- CAS
444090-28-2- PubChem CID
- 4120985
Properties
Computed structural properties
- XLogP
- 6.7
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 4
- Heavy atoms
- 41
- Formal charge
- 0
- Complexity
- 1,170
Physicochemical properties
- Boiling point
- 772.719 · 772.719±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.504 · 1.504±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.873 · 2.873±0.25(predicted)
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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