4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid

C10H5F2NO2S2 — CID 138570882

IUPAC4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1-c1ncc(S)s1
InChIInChI=1S/C10H5F2NO2S2/c11-6-1-4(9-13-3-8(16)17-9)5(10(14)15)2-7(6)12/h1-3,16H,(H,14,15)
InChIKeyAFXMFLHIPHVSRC-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.08
Rot. Bonds2

About 4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid

4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid (PubChem CID 138570882) has the molecular formula C10H5F2NO2S2 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid
PubChem CID138570882
Molecular FormulaC10H5F2NO2S2
Molecular Weight273.29 g/mol
Exact Mass272.97
IUPAC Name4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1-c1ncc(S)s1
InChIInChI=1S/C10H5F2NO2S2/c11-6-1-4(9-13-3-8(16)17-9)5(10(14)15)2-7(6)12/h1-3,16H,(H,14,15)
InChIKeyAFXMFLHIPHVSRC-UHFFFAOYSA-N
XLogP3.08
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid
CID 138570733
4,5-difluoro-2-pyrimidin-2-ylbenzoic acid
CID 134279149
4-fluoro-2-[5-(4-fluorophenyl)-1,3-thiazol-2-yl]benzoic acid
CID 142384374
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
4,5-difluoro-2-(2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoic acid
CID 138570970
3-(2,4,5-trifluorophenyl)pyridine-4-carboxylic acid
CID 115503075
2-(2,3-difluorophenyl)-4,5-difluorobenzoic acid
CID 118807060
2-(2-fluoro-5-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 107931351
2-(4-bromo-2-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 114905337
4,5-difluoro-2-hydroxybenzoic acid
CID 12040832
4-(4,5-dicarboxy-2-fluorobenzoyl)-5-fluorophthalic acid
CID 67941508
4,5-difluoro-2-iodobenzoic acid
CID 14997472

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid?
The IUPAC name of 4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid (CID 138570882) is 4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid?
The canonical SMILES for 4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid is O=C(O)c1cc(F)c(F)cc1-c1ncc(S)s1.
What is the InChIKey of 4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid?
The InChIKey is AFXMFLHIPHVSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2NO2S2/c11-6-1-4(9-13-3-8(16)17-9)5(10(14)15)2-7(6)12/h1-3,16H,(H,14,15).
What are the key properties of 4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid?
4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid is sourced from PubChem (CID 138570882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).