3-[2-[[1-(2-Methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
Basic information
- CAS
579446-84-7- Standard SMILES
Cc1ccccc1N1C(=O)C(=Cc2cccn2-c2cccc(C(=O)O)c2)C(=O)NC1=S- InChIKey
NZZMKBBUWMSSOR-UHFFFAOYSA-N- Molecular formula
- C23H17N3O4S
- Average molar mass
- 431.5 g/mol
Names & identifiers
- Preferred name
- 3-[2-[[1-(2-Methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
- IUPAC
- 3-[2-[[1-(2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
- English name
- 3-(2-{(E)-[1-(2-methylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-1H-pyrrol-1-yl)benzoic acid
- Molecular formula
- C23H17N3O4S
- Molecular weight
- 431.47
Names & synonyms
Benzoic acid, 3-[2-[[tetrahydro-1-(2-methylphenyl)-4,6-dioxo-2-thioxo-5(2H)-pyrimidinylidene]methyl]-1H-pyrrol-1-yl]-3-(2-{(E)-[1-(2-methylphenyl)-4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-1H-pyrrol-1-yl)benzoic acid
Database identifiers
- CAS
579446-84-7
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 798
Physicochemical properties
- Density
- 1.384 · 1.384±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 3.684 · 3.684±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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