2-Chloro-5-[5-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
Basic information
- CAS
309948-21-8- Standard SMILES
Cc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc(Cl)c(C(=O)O)c4)o3)C(=O)NC2=S)cc1- InChIKey
MQPXUZPVJDSDEO-UHFFFAOYSA-N- Molecular formula
- C23H15ClN2O5S
- Average molar mass
- 466.9 g/mol
- Monoisotopic mass
- 466.0390205
Names & identifiers
- Preferred name
- 2-Chloro-5-[5-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
- IUPAC
- 2-chloro-5-[5-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid
- English name
- 2-chloro-5-{5-[(1-(4-methylphenyl)-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2-furyl}benzoic acid
- Molecular formula
- C23H15ClN2O5S
- Molecular weight
- 466.9
Names & synonyms
CBMicro_0026632-CHLORO-5-(5-{[1-(4-METHYLPHENYL)-4,6-DIOXO-2-SULFANYLIDENE-1,3-DIAZINAN-5-YLIDENE]METHYL}FURAN-2-YL)BENZOIC ACID2-chloro-5-[5-[[1-(4-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]furan-2-yl]benzoic acid2-chloro-5-{5-[(1-(4-methylphenyl)-4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2-furyl}benzoic acidBenzoic acid, 2-chloro-5-[5-[[tetrahydro-1-(4-methylphenyl)-4,6-dioxo-2-thioxo-5(2H)-pyrimidinylidene]methyl]-2-furanyl]-2-chloro-5-(5-{(E)-[1-(4-methylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}furan-2-yl)benzoic acid
Database identifiers
- CAS
309948-21-8- PubChem CID
- 1001539
Properties
Computed structural properties
- XLogP
- 4.6
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 825
Physicochemical properties
- Density
- 1.572 · 1.572±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 2.725 · 2.725±0.25(predicted)
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Compound notes
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