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

C10H7ClFNO2S — CID 171374419

IUPAC2-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccc(F)c(Cl)c2)=N1
InChIInChI=1S/C10H7ClFNO2S/c11-6-3-5(1-2-7(6)12)9-13-8(4-16-9)10(14)15/h1-3,8H,4H2,(H,14,15)
InChIKeyQEYANQVLDKHVRR-UHFFFAOYSA-N
MW259.69 g/mol
LogP2.43
Rot. Bonds2

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

2-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 171374419) has the molecular formula C10H7ClFNO2S and a molecular weight of 259.69 g/mol. Its IUPAC name is 2-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID171374419
Molecular FormulaC10H7ClFNO2S
Molecular Weight259.69 g/mol
Exact Mass258.99
IUPAC Name2-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)C1CSC(c2ccc(F)c(Cl)c2)=N1
InChIInChI=1S/C10H7ClFNO2S/c11-6-3-5(1-2-7(6)12)9-13-8(4-16-9)10(14)15/h1-3,8H,4H2,(H,14,15)
InChIKeyQEYANQVLDKHVRR-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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Related Compounds

(4R)-2-phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 7410566
2-Phenyl-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 88327
(4S)-2-Phenyl-4,5-dihydro-thiazole-4-carboxylic acid
CID 7410568
(4R)-2-(4-Chlorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 70682721
2-(4-Fluorophenyl)-4,5-dihydrothiazole-4-carboxylic Acid
CID 69463030
2-(3-Fluorophenyl)-4,5-dihydrothiazole-4-carboxylic Acid
CID 69465341
2-(2,6-Difluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 155775168
(4R)-2-(2-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 25257912
(4R)-2-(4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 25257913
(4R)-2-(3-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 25259060
(R)-2-(2-Fluorophenyl)-4,5-dihydrothiazole-4-carboxylic Acid
CID 74436414
(2R)-2-amino-3-[(3-chloro-2-fluorophenyl)methylsulfanyl]propanoic acid
CID 102846920

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 171374419) is 2-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is O=C(O)C1CSC(c2ccc(F)c(Cl)c2)=N1.
What is the InChIKey of 2-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is QEYANQVLDKHVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7ClFNO2S/c11-6-3-5(1-2-7(6)12)9-13-8(4-16-9)10(14)15/h1-3,8H,4H2,(H,14,15).
What are the key properties of 2-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
2-(3-chloro-4-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-(3-chloro-4-fluorophenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 171374419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).