Basic information
- CAS
664358-79-6- Standard SMILES
O=C1NC(=S)NC(=O)C1=Cc1cc(Cl)ccc1OCc1ccc(C(=O)O)cc1- InChIKey
FNRZVLGPOCOEHB-UHFFFAOYSA-N- Molecular formula
- C19H13ClN2O5S
- Average molar mass
- 416.8 g/mol
Names & identifiers
- Preferred name
- 4-({4-chloro-2-[(4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]phenoxy}methyl)benzoic acid
- IUPAC
- 4-[[4-chloro-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
- English name
- 4-({4-chloro-2-[(4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]phenoxy}methyl)benzoic acid
- Molecular formula
- C19H13ClN2O5S
- Molecular weight
- 416.83492
Names & synonyms
4-({4-chloro-2-[(4,6-dioxo-2-thioxotetrahydro-5(2H)-pyrimidinylidene)methyl]phenoxy}methyl)benzoic acidAH-487/416604864-[[4-chloro-2-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acidSR-01000260675SR-01000260675-1
Database identifiers
- CAS
664358-79-6
Properties
Computed structural properties
- XLogP
- 3.2
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 668
Chemistry & industry
Suppliers1 total
SPECS[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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