3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid

C17H11F2NO2S — CID 118075231

IUPAC3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(-c3ccc(C(F)F)cc3)cs2)c1
InChIInChI=1S/C17H11F2NO2S/c18-15(19)11-6-4-10(5-7-11)14-9-23-16(20-14)12-2-1-3-13(8-12)17(21)22/h1-9,15H,(H,21,22)
InChIKeyQNIOIHKWRZLHDD-UHFFFAOYSA-N
MW331.34 g/mol
LogP5.11
Rot. Bonds4

About 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid

3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid (PubChem CID 118075231) has the molecular formula C17H11F2NO2S and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid
PubChem CID118075231
Molecular FormulaC17H11F2NO2S
Molecular Weight331.34 g/mol
Exact Mass331.05
IUPAC Name3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(-c3ccc(C(F)F)cc3)cs2)c1
InChIInChI=1S/C17H11F2NO2S/c18-15(19)11-6-4-10(5-7-11)14-9-23-16(20-14)12-2-1-3-13(8-12)17(21)22/h1-9,15H,(H,21,22)
InChIKeyQNIOIHKWRZLHDD-UHFFFAOYSA-N
XLogP5.11
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.34
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63529998
3-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]benzoic acid
CID 63540780
3-[4-[4-(2-oxo-1,3-oxazolidin-3-yl)phenyl]-1,3-thiazol-2-yl]benzoic acid
CID 146091654
4-(3-carboxyphenyl)-1,3-thiazole-2-carboxylic acid
CID 18548742
3-[4-[4-[2-(methanesulfonamido)ethyl]phenyl]-1,3-thiazol-2-yl]benzoic acid
CID 60529021
3-(4-cyclopropyl-1,3-thiazol-2-yl)benzoic acid
CID 63903085
3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid
CID 46948691
4-[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1473794
3-(2-propan-2-yl-1,3-thiazol-4-yl)benzoic acid
CID 55165398
methyl 3-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzoate
CID 18613878
3-[3-(2-amino-1,3-thiazol-4-yl)phenyl]benzoic acid
CID 71454260
4-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 1483707

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid?
The IUPAC name of 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid (CID 118075231) is 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid.
What is the SMILES notation for 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid?
The canonical SMILES for 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid is O=C(O)c1cccc(-c2nc(-c3ccc(C(F)F)cc3)cs2)c1.
What is the InChIKey of 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid?
The InChIKey is QNIOIHKWRZLHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO2S/c18-15(19)11-6-4-10(5-7-11)14-9-23-16(20-14)12-2-1-3-13(8-12)17(21)22/h1-9,15H,(H,21,22).
What are the key properties of 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid?
3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid has a molecular weight of 331.34 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(difluoromethyl)phenyl]-1,3-thiazol-2-yl]benzoic acid is sourced from PubChem (CID 118075231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).