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

C9H6FN3O2S2 — CID 113394299

IUPAC5-amino-2-fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
SMILESNc1cc(C(=O)O)c(F)cc1Sc1nncs1
InChIInChI=1S/C9H6FN3O2S2/c10-5-2-7(17-9-13-12-3-16-9)6(11)1-4(5)8(14)15/h1-3H,11H2,(H,14,15)
InChIKeyJAIKVWTTYYXQMZ-UHFFFAOYSA-N
MW271.30 g/mol
LogP2.11
Rot. Bonds3

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

5-amino-2-fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid (PubChem CID 113394299) has the molecular formula C9H6FN3O2S2 and a molecular weight of 271.30 g/mol. Its IUPAC name is 5-amino-2-fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid.

Molecular Properties

Compound Name5-amino-2-fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
PubChem CID113394299
Molecular FormulaC9H6FN3O2S2
Molecular Weight271.30 g/mol
Exact Mass270.99
IUPAC Name5-amino-2-fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid
SMILESNc1cc(C(=O)O)c(F)cc1Sc1nncs1
InChIInChI=1S/C9H6FN3O2S2/c10-5-2-7(17-9-13-12-3-16-9)6(11)1-4(5)8(14)15/h1-3H,11H2,(H,14,15)
InChIKeyJAIKVWTTYYXQMZ-UHFFFAOYSA-N
XLogP2.11
TPSA89.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid?
The IUPAC name of 5-amino-2-fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid (CID 113394299) is 5-amino-2-fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid.
What is the SMILES notation for 5-amino-2-fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid?
The canonical SMILES for 5-amino-2-fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid is Nc1cc(C(=O)O)c(F)cc1Sc1nncs1.
What is the InChIKey of 5-amino-2-fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid?
The InChIKey is JAIKVWTTYYXQMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O2S2/c10-5-2-7(17-9-13-12-3-16-9)6(11)1-4(5)8(14)15/h1-3H,11H2,(H,14,15).
What are the key properties of 5-amino-2-fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid?
5-amino-2-fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid has a molecular weight of 271.30 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-fluoro-4-(1,3,4-thiadiazol-2-ylsulfanyl)benzoic acid is sourced from PubChem (CID 113394299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).