4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid

C12H10FNO2S — CID 82481139

IUPAC4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1scnc1CCc1cccc(F)c1
InChIInChI=1S/C12H10FNO2S/c13-9-3-1-2-8(6-9)4-5-10-11(12(15)16)17-7-14-10/h1-3,6-7H,4-5H2,(H,15,16)
InChIKeyYGILEACKFFGCER-UHFFFAOYSA-N
MW251.28 g/mol
LogP2.77
Rot. Bonds4

About 4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid

4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 82481139) has the molecular formula C12H10FNO2S and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID82481139
Molecular FormulaC12H10FNO2S
Molecular Weight251.28 g/mol
Exact Mass251.04
IUPAC Name4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1scnc1CCc1cccc(F)c1
InChIInChI=1S/C12H10FNO2S/c13-9-3-1-2-8(6-9)4-5-10-11(12(15)16)17-7-14-10/h1-3,6-7H,4-5H2,(H,15,16)
InChIKeyYGILEACKFFGCER-UHFFFAOYSA-N
XLogP2.77
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(3-methoxyphenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 82480528
4-[(3-ethylphenoxy)methyl]-1,3-thiazole-5-carboxylic acid
CID 82225632
4-[3-(3-fluorophenyl)propanoyl]benzoic acid
CID 82123939
2-tert-butyl-4-[(3-fluorophenyl)methyl]-1,3-thiazole-5-carboxylic acid
CID 69474569
2-[2-(3-fluorophenyl)ethyl]-1,3-oxazole-4-carboxylic acid
CID 82291027
3-[[(3-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 63639033
2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 22003636
3-(3-fluorophenyl)-N-(1,3-thiazol-4-ylmethyl)propanamide
CID 110717379
2-fluoro-4-(3-fluorophenyl)-2-methylbutanoic acid
CID 83855515
2-[(3-fluorophenyl)methyl-methylamino]-4-propyl-1,3-thiazole-5-carboxylic acid
CID 62764589
2-[(3-fluorophenyl)methyl]thiophene-3-carboxylic acid
CID 71773236
2-[2-(3-fluorophenyl)ethylcarbamoyl]pyridine-3-carboxylic acid
CID 63615886

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid (CID 82481139) is 4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1scnc1CCc1cccc(F)c1.
What is the InChIKey of 4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is YGILEACKFFGCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2S/c13-9-3-1-2-8(6-9)4-5-10-11(12(15)16)17-7-14-10/h1-3,6-7H,4-5H2,(H,15,16).
What are the key properties of 4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid?
4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 251.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-fluorophenyl)ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82481139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).