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

C10H5F2NO2S2 — CID 55160817

IUPAC3,5-difluoro-4-(1,3-thiazol-2-ylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(F)c(Sc2nccs2)c(F)c1
InChIInChI=1S/C10H5F2NO2S2/c11-6-3-5(9(14)15)4-7(12)8(6)17-10-13-1-2-16-10/h1-4H,(H,14,15)
InChIKeyVLTSRHAULKYGJR-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.27
Rot. Bonds3

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

3,5-difluoro-4-(1,3-thiazol-2-ylsulfanyl)benzoic acid (PubChem CID 55160817) has the molecular formula C10H5F2NO2S2 and a molecular weight of 273.28 g/mol. Its IUPAC name is 3,5-difluoro-4-(1,3-thiazol-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name3,5-difluoro-4-(1,3-thiazol-2-ylsulfanyl)benzoic acid
PubChem CID55160817
Molecular FormulaC10H5F2NO2S2
Molecular Weight273.28 g/mol
Exact Mass272.97
IUPAC Name3,5-difluoro-4-(1,3-thiazol-2-ylsulfanyl)benzoic acid
SMILESO=C(O)c1cc(F)c(Sc2nccs2)c(F)c1
InChIInChI=1S/C10H5F2NO2S2/c11-6-3-5(9(14)15)4-7(12)8(6)17-10-13-1-2-16-10/h1-4H,(H,14,15)
InChIKeyVLTSRHAULKYGJR-UHFFFAOYSA-N
XLogP3.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-(1,3-thiazol-2-ylsulfanyl)benzoic acid?
The IUPAC name of 3,5-difluoro-4-(1,3-thiazol-2-ylsulfanyl)benzoic acid (CID 55160817) is 3,5-difluoro-4-(1,3-thiazol-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 3,5-difluoro-4-(1,3-thiazol-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 3,5-difluoro-4-(1,3-thiazol-2-ylsulfanyl)benzoic acid is O=C(O)c1cc(F)c(Sc2nccs2)c(F)c1.
What is the InChIKey of 3,5-difluoro-4-(1,3-thiazol-2-ylsulfanyl)benzoic acid?
The InChIKey is VLTSRHAULKYGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2NO2S2/c11-6-3-5(9(14)15)4-7(12)8(6)17-10-13-1-2-16-10/h1-4H,(H,14,15).
What are the key properties of 3,5-difluoro-4-(1,3-thiazol-2-ylsulfanyl)benzoic acid?
3,5-difluoro-4-(1,3-thiazol-2-ylsulfanyl)benzoic acid has a molecular weight of 273.28 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-(1,3-thiazol-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 55160817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).