4-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid

C9H5FN2O2S2 — CID 80557107

IUPAC4-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(Sc2ncns2)c1
InChIInChI=1S/C9H5FN2O2S2/c10-6-2-1-5(8(13)14)3-7(6)15-9-11-4-12-16-9/h1-4H,(H,13,14)
InChIKeyCHCJCSQPRPGEKU-UHFFFAOYSA-N
MW256.28 g/mol
LogP2.53
Rot. Bonds3

About 4-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid

4-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid (PubChem CID 80557107) has the molecular formula C9H5FN2O2S2 and a molecular weight of 256.28 g/mol. Its IUPAC name is 4-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid
PubChem CID80557107
Molecular FormulaC9H5FN2O2S2
Molecular Weight256.28 g/mol
Exact Mass255.98
IUPAC Name4-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid
SMILESO=C(O)c1ccc(F)c(Sc2ncns2)c1
InChIInChI=1S/C9H5FN2O2S2/c10-6-2-1-5(8(13)14)3-7(6)15-9-11-4-12-16-9/h1-4H,(H,13,14)
InChIKeyCHCJCSQPRPGEKU-UHFFFAOYSA-N
XLogP2.53
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.28
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid?
The IUPAC name of 4-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid (CID 80557107) is 4-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid.
What is the SMILES notation for 4-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid?
The canonical SMILES for 4-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid is O=C(O)c1ccc(F)c(Sc2ncns2)c1.
What is the InChIKey of 4-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid?
The InChIKey is CHCJCSQPRPGEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5FN2O2S2/c10-6-2-1-5(8(13)14)3-7(6)15-9-11-4-12-16-9/h1-4H,(H,13,14).
What are the key properties of 4-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid?
4-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid has a molecular weight of 256.28 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(1,2,4-thiadiazol-5-ylsulfanyl)benzoic acid is sourced from PubChem (CID 80557107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).