1-{2-[3-(5-{3-Chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-thiadiazol-3-yl)-2-ethylphenyl]ethyl}-3-azetidinecarboxylic acid
Basic information
- Standard SMILES
CCc1c(CCN2CC(C(=O)O)C2)cccc1-c1nsc(-c2ccc(OC(C)C)c(Cl)c2)n1- InChIKey
UOTAFSKJYBNPQN-UHFFFAOYSA-N- Molecular formula
- C25H28ClN3O3S
- Average molar mass
- 486 g/mol
- Monoisotopic mass
- 485.1539906
Names & identifiers
- Preferred name
- 1-{2-[3-(5-{3-Chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-thiadiazol-3-yl)-2-ethylphenyl]ethyl}-3-azetidinecarboxylic acid
- IUPAC
- 1-[2-[3-[5-(3-chloro-4-propan-2-yloxyphenyl)-1,2,4-thiadiazol-3-yl]-2-ethylphenyl]ethyl]azetidine-3-carboxylic acid
Names & synonyms
CHEMBL2057283SCHEMBL1293091UOTAFSKJYBNPQN-UHFFFAOYSA-NBDBM504201171-{2-[3-(5-{3-chloro-4-[(1-methylethyl)oxy]phenyl}-1,2,4-thiadiazol-3-yl)-2-ethylphenyl]ethyl}-3-azetidinecarboxylic acid
Database identifiers
- PubChem CID
- 54576290
- ChEMBL
CHEMBL2057283
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 650
Related reactions
1 records
Compound notes
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