| CAS Number | 1110717-81-1 |
| Catalog Number | AG01A0TA |
| Chemical Name | 2-{2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl}acetic acid |
| IUPAC Name | 2-[2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl]acetic acid |
| InChI | InChI=1S/C12H9ClFNO2S/c13-10-4-8(14)2-1-7(10)3-11-15-9(6-18-11)5-12(16)17/h1-2,4,6H,3,5H2,(H,16,17) |
| InChI Key | GAPJSWQEDIJNSZ-UHFFFAOYSA-N |
| MDL Number | MFCD09959887 |
| Molecular Formula | C12H9ClFNO2S |
| Molecular Weight | 285.7218 |
| SMILES | OC(CC1N=C(CC2=C(Cl)C=C(F)C=C2)SC=1)=O |
| Synonyms | 2-{2-[(2-chloro-4-fluorophenyl)methyl]-1,3-thiazol-4-yl}acetic acid,
1110717-81-1,
SBB079320,
ZINC37408020,
AKOS012334762,
MCULE-3464658977,
[2-(2-Chloro-4-fluorobenzyl)thiazol-4-yl]acetic acid,
Z1775961120,
|
| Complexity | 308 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 285.003g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 285.717g/mol |
| Monoisotopic Mass | 285.003g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 78.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.1 |
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