3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid

C17H11F2NO3S — CID 46948691

IUPAC3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2csc(C(O)c3ccc(F)c(F)c3)n2)c1
InChIInChI=1S/C17H11F2NO3S/c18-12-5-4-10(7-13(12)19)15(21)16-20-14(8-24-16)9-2-1-3-11(6-9)17(22)23/h1-8,15,21H,(H,22,23)
InChIKeyJPPHSAGMACWHPL-UHFFFAOYSA-N
MW347.34 g/mol
LogP3.87
Rot. Bonds4

About 3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid

3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid (PubChem CID 46948691) has the molecular formula C17H11F2NO3S and a molecular weight of 347.34 g/mol. Its IUPAC name is 3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid
PubChem CID46948691
Molecular FormulaC17H11F2NO3S
Molecular Weight347.34 g/mol
Exact Mass347.04
IUPAC Name3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2csc(C(O)c3ccc(F)c(F)c3)n2)c1
InChIInChI=1S/C17H11F2NO3S/c18-12-5-4-10(7-13(12)19)15(21)16-20-14(8-24-16)9-2-1-3-11(6-9)17(22)23/h1-8,15,21H,(H,22,23)
InChIKeyJPPHSAGMACWHPL-UHFFFAOYSA-N
XLogP3.87
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.34
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-phenyl-1,3-thiazol-2-yl)benzoic Acid
CID 1483684
4-(4-(3-(Trifluoromethyl)phenyl)-2-thiazolyl)benzoic acid
CID 1483724
4-[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152348
2-[(2-phenyl-1,3-thiazol-4-yl)methylsulfanyl]benzoic Acid
CID 2353244
2-(2-Phenyl-1,3-thiazol-4-yl)benzoic acid
CID 2766882
Benzoic acid, 3-(4-methyl-2-thiazolyl)-
CID 215202
(4-Fluorophenyl)-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]methanol
CID 46943788
3-[2-[Hydroxy(phenyl)methyl]-1,3-thiazol-4-yl]benzoic acid
CID 49791120
3-[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152252
3-[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152299
3-[2-(3-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 63152301
2-[2-(2-Fluorophenyl)-1,3-thiazol-4-yl]benzoic acid
CID 153365674

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid?
The IUPAC name of 3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid (CID 46948691) is 3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid.
What is the SMILES notation for 3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid?
The canonical SMILES for 3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid is O=C(O)c1cccc(-c2csc(C(O)c3ccc(F)c(F)c3)n2)c1.
What is the InChIKey of 3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid?
The InChIKey is JPPHSAGMACWHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F2NO3S/c18-12-5-4-10(7-13(12)19)15(21)16-20-14(8-24-16)9-2-1-3-11(6-9)17(22)23/h1-8,15,21H,(H,22,23).
What are the key properties of 3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid?
3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid has a molecular weight of 347.34 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(3,4-difluorophenyl)-hydroxymethyl]-1,3-thiazol-4-yl]benzoic acid is sourced from PubChem (CID 46948691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).