Basic information
- Standard SMILES
CC(C)c1csc(/C=C/c2cccc(NC(=O)Cc3ccccc3C(=O)O)c2)n1- InChIKey
RDMZDHDVZLZEBR-ZHACJKMWSA-N- Molecular formula
- C23H22N2O3S
- Average molar mass
- 406.5 g/mol
- Monoisotopic mass
- 406.13511374
Names & identifiers
- Preferred name
- 2-({3-[(E)-2-(4-Isopropyl-thiazol-2-yl)-vinyl]-phenylcarbamoyl}-methyl)-benzoic acid
- IUPAC
- 2-[2-oxo-2-[3-[(E)-2-(4-propan-2-yl-1,3-thiazol-2-yl)ethenyl]anilino]ethyl]benzoic acid
Names & synonyms
CHEMBL337637SCHEMBL9262876RDMZDHDVZLZEBR-ZHACJKMWSA-NBDBM50135926L0099392-({3-[(E)-2-(4-Isopropyl-thiazol-2-yl)-vinyl]-phenylcarbamoyl}-methyl)-benzoic acid(E)-2-[2-[3-[2-[4-(1-methylethyl)-2-thiazolyl]ethenyl]phenylamino]-2-oxoethyl]benzoic acid
Database identifiers
- PubChem CID
- 9844251
- ChEMBL
CHEMBL337637- Nikkaji
- J2.014.507B
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 108 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 7
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 595
Related reactions
2 records
Compound notes
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