Basic information
- CAS
639858-49-4- Standard SMILES
O=C(O)c1cccc(NCc2cnc(Nc3ccccn3)s2)c1- InChIKey
WGZQMDDNYSWNOZ-UHFFFAOYSA-N- Molecular formula
- C16H14N4O2S
- Average molar mass
- 326.4 g/mol
- Monoisotopic mass
- 326.08374688
Names & identifiers
- Preferred name
- Benzoic acid, 3-[[[2-(2-pyridinylamino)-5-thiazolyl]methyl]amino]-
- IUPAC
- 3-[[2-(pyridin-2-ylamino)-1,3-thiazol-5-yl]methylamino]benzoic acid
Names & synonyms
SCHEMBL2859843DTXSID801163962Benzoic acid, 3-[[[2-(2-pyridinylamino)-5-thiazolyl]methyl]amino]-639858-49-43-[({2-[(Pyridin-2-yl)amino]-1,3-thiazol-5-yl}methyl)amino]benzoic acid
Database identifiers
- CAS
639858-49-4- PubChem CID
- 22019162
- DTXSID
DTXSID801163962
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 6
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 398
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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