2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid

C17H12FNO2S — CID 176901735

IUPAC2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1csc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C17H12FNO2S/c18-12-7-5-11(6-8-12)9-16-19-15(10-22-16)13-3-1-2-4-14(13)17(20)21/h1-8,10H,9H2,(H,20,21)
InChIKeyIKXYWHYRCGMVDJ-UHFFFAOYSA-N
MW313.35 g/mol
LogP4.24
Rot. Bonds4

About 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid

2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 176901735) has the molecular formula C17H12FNO2S and a molecular weight of 313.35 g/mol. Its IUPAC name is 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid
PubChem CID176901735
Molecular FormulaC17H12FNO2S
Molecular Weight313.35 g/mol
Exact Mass313.06
IUPAC Name2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1ccccc1-c1csc(Cc2ccc(F)cc2)n1
InChIInChI=1S/C17H12FNO2S/c18-12-7-5-11(6-8-12)9-16-19-15(10-22-16)13-3-1-2-4-14(13)17(20)21/h1-8,10H,9H2,(H,20,21)
InChIKeyIKXYWHYRCGMVDJ-UHFFFAOYSA-N
XLogP4.24
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(4-fluorophenyl)methyl]-4-phenyl-1,3-thiazole
CID 47173323
4-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127866
4-[[4-(2-phenylmethoxyphenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127521
2-(2-amino-1,3-thiazol-4-yl)benzoic acid
CID 1409773
2-[6-(4-fluorophenyl)-2-pyridinyl]benzoic acid
CID 90041623
2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-ol
CID 130501430
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 113369833
4-[[4-[2-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]benzaldehyde
CID 88975471
4-[[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]methyl]benzoic acid
CID 58127504
2-(5-fluoro-2-pyridinyl)benzoic acid
CID 131357741
2-[2-[(4-chlorophenyl)methyl]-1,3-thiazol-4-yl]aniline
CID 61270125
2-benzyl-4-(1H-indol-3-yl)-1,3-thiazole
CID 963414

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid (CID 176901735) is 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid is O=C(O)c1ccccc1-c1csc(Cc2ccc(F)cc2)n1.
What is the InChIKey of 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is IKXYWHYRCGMVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FNO2S/c18-12-7-5-11(6-8-12)9-16-19-15(10-22-16)13-3-1-2-4-14(13)17(20)21/h1-8,10H,9H2,(H,20,21).
What are the key properties of 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid?
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 313.35 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 176901735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).