3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid

C11H10N2O2S2 — CID 65271954

IUPAC3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
SMILESCCc1nsc(Sc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C11H10N2O2S2/c1-2-9-12-11(17-13-9)16-8-5-3-4-7(6-8)10(14)15/h3-6H,2H2,1H3,(H,14,15)
InChIKeyQBTAGZKHZYWHIW-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.95
Rot. Bonds4

About 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid

3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid (PubChem CID 65271954) has the molecular formula C11H10N2O2S2 and a molecular weight of 266.35 g/mol. Its IUPAC name is 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
PubChem CID65271954
Molecular FormulaC11H10N2O2S2
Molecular Weight266.35 g/mol
Exact Mass266.02
IUPAC Name3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid
SMILESCCc1nsc(Sc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C11H10N2O2S2/c1-2-9-12-11(17-13-9)16-8-5-3-4-7(6-8)10(14)15/h3-6H,2H2,1H3,(H,14,15)
InChIKeyQBTAGZKHZYWHIW-UHFFFAOYSA-N
XLogP2.95
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid?
The IUPAC name of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid (CID 65271954) is 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid.
What is the SMILES notation for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid?
The canonical SMILES for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid is CCc1nsc(Sc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid?
The InChIKey is QBTAGZKHZYWHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O2S2/c1-2-9-12-11(17-13-9)16-8-5-3-4-7(6-8)10(14)15/h3-6H,2H2,1H3,(H,14,15).
What are the key properties of 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid?
3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid has a molecular weight of 266.35 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1,2,4-thiadiazol-5-yl)sulfanyl]benzoic acid is sourced from PubChem (CID 65271954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).