2-(2-chloro-5-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C10H7ClFNO2S — CID 171374403

IUPAC2-(2-chloro-5-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2cc(F)ccc2Cl)=N1
InChIInChI=1S/C10H7ClFNO2S/c11-7-2-1-5(12)3-6(7)9-13-8(4-16-9)10(14)15/h1-3,8H,4H2,(H,14,15)
InChIKeyKFLICUDBODEBJL-UHFFFAOYSA-N
MW259.69 g/mol
LogP2.43
Rot. Bonds2

About 2-(2-chloro-5-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

2-(2-chloro-5-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 171374403) has the molecular formula C10H7ClFNO2S and a molecular weight of 259.69 g/mol. Its IUPAC name is 2-(2-chloro-5-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-5-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID171374403
Molecular FormulaC10H7ClFNO2S
Molecular Weight259.69 g/mol
Exact Mass258.99
IUPAC Name2-(2-chloro-5-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2cc(F)ccc2Cl)=N1
InChIInChI=1S/C10H7ClFNO2S/c11-7-2-1-5(12)3-6(7)9-13-8(4-16-9)10(14)15/h1-3,8H,4H2,(H,14,15)
InChIKeyKFLICUDBODEBJL-UHFFFAOYSA-N
XLogP2.43
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.69
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-5-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(2-chloro-5-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 171374403) is 2-(2-chloro-5-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-5-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(2-chloro-5-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)C1CSC(c2cc(F)ccc2Cl)=N1.
What is the InChIKey of 2-(2-chloro-5-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is KFLICUDBODEBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO2S/c11-7-2-1-5(12)3-6(7)9-13-8(4-16-9)10(14)15/h1-3,8H,4H2,(H,14,15).
What are the key properties of 2-(2-chloro-5-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-(2-chloro-5-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 259.69 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-5-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 171374403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).