4-({4-[(4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]phenoxy}methyl)benzoic acid
Basic information
- CAS
5818-09-7- Standard SMILES
O=C1NC(=S)NC(=O)C1=Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1- InChIKey
TUOOMNKUFMGQKF-UHFFFAOYSA-N- Molecular formula
- C19H14N2O5S
- Average molar mass
- 382.4 g/mol
- Monoisotopic mass
- 382.06234272
Names & identifiers
- Preferred name
- 4-({4-[(4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]phenoxy}methyl)benzoic acid
- IUPAC
- 4-[[4-[(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy]methyl]benzoic acid
Names & synonyms
STK0810584-({4-[(4,6-dioxo-2-thioxotetrahydropyrimidin-5(2H)-ylidene)methyl]phenoxy}methyl)benzoic acid5818-09-7DTXSID10411188AKOS0053924374-({4-[(4,6-Dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene)methyl]phenoxy}methyl)benzoic acid
Database identifiers
- CAS
5818-09-7- PubChem CID
- 5223025
- DTXSID
DTXSID10411188
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 137 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 624
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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