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

C10H5F2NO2S2 — CID 138570970

IUPAC4,5-difluoro-2-(2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1-c1c[nH]c(=S)s1
InChIInChI=1S/C10H5F2NO2S2/c11-6-1-4(8-3-13-10(16)17-8)5(9(14)15)2-7(6)12/h1-3H,(H,13,16)(H,14,15)
InChIKeyLZVVAHDULCERLE-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.45
Rot. Bonds2

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

4,5-difluoro-2-(2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoic acid (PubChem CID 138570970) has the molecular formula C10H5F2NO2S2 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4,5-difluoro-2-(2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoic acid.

Molecular Properties

Compound Name4,5-difluoro-2-(2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoic acid
PubChem CID138570970
Molecular FormulaC10H5F2NO2S2
Molecular Weight273.29 g/mol
Exact Mass272.97
IUPAC Name4,5-difluoro-2-(2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoic acid
SMILESO=C(O)c1cc(F)c(F)cc1-c1c[nH]c(=S)s1
InChIInChI=1S/C10H5F2NO2S2/c11-6-1-4(8-3-13-10(16)17-8)5(9(14)15)2-7(6)12/h1-3H,(H,13,16)(H,14,15)
InChIKeyLZVVAHDULCERLE-UHFFFAOYSA-N
XLogP3.45
TPSA53.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,5-difluoro-2-(5-sulfanyl-1,3-thiazol-2-yl)benzoic acid
CID 138570882
4,5-difluoro-2-pyrimidin-2-ylbenzoic acid
CID 134279149
2-(2,3-difluorophenyl)-4,5-difluorobenzoic acid
CID 118807060
4,5-difluoro-2-hydroxybenzoic acid
CID 12040832
4,5-difluoro-2-(5-sulfanyl-1H-imidazol-2-yl)benzoic acid
CID 138570733
5-fluorobenzene-1,2,4-tricarboxylic acid
CID 139956779
4,5-difluoro-2-iodobenzoic acid
CID 14997472
5-chloro-2-sulfanylidene-1H-pyridine-3-carboxylic acid
CID 145411084
2-chloro-4,5-difluorobenzoic acid;hydrochloride
CID 67860765
4,5-difluoro-2-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 136984619
2-oxo-5-(2,3,4,5,6-pentafluorophenyl)-1H-pyridine-4-carboxylic acid
CID 133091347
6-fluoro-2-sulfanylidene-1,3-dihydrobenzimidazole-5-carboxylic acid
CID 130164627

Frequently Asked Questions

What is the IUPAC name of 4,5-difluoro-2-(2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoic acid?
The IUPAC name of 4,5-difluoro-2-(2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoic acid (CID 138570970) is 4,5-difluoro-2-(2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoic acid.
What is the SMILES notation for 4,5-difluoro-2-(2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoic acid?
The canonical SMILES for 4,5-difluoro-2-(2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoic acid is O=C(O)c1cc(F)c(F)cc1-c1c[nH]c(=S)s1.
What is the InChIKey of 4,5-difluoro-2-(2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoic acid?
The InChIKey is LZVVAHDULCERLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2NO2S2/c11-6-1-4(8-3-13-10(16)17-8)5(9(14)15)2-7(6)12/h1-3H,(H,13,16)(H,14,15).
What are the key properties of 4,5-difluoro-2-(2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoic acid?
4,5-difluoro-2-(2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoic acid has a molecular weight of 273.29 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-difluoro-2-(2-sulfanylidene-3H-1,3-thiazol-5-yl)benzoic acid is sourced from PubChem (CID 138570970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).