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

C21H14N2O2S — CID 118577314

IUPAC3-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(-c3nsc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C21H14N2O2S/c24-21(25)18-11-5-9-16(13-18)15-8-4-10-17(12-15)19-22-20(26-23-19)14-6-2-1-3-7-14/h1-13H,(H,24,25)
InChIKeyIGDAJOHTMWIMQG-UHFFFAOYSA-N
MW358.42 g/mol
LogP5.24
Rot. Bonds4

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

3-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid (PubChem CID 118577314) has the molecular formula C21H14N2O2S and a molecular weight of 358.42 g/mol. Its IUPAC name is 3-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid
PubChem CID118577314
Molecular FormulaC21H14N2O2S
Molecular Weight358.42 g/mol
Exact Mass358.08
IUPAC Name3-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cccc(-c3nsc(-c4ccccc4)n3)c2)c1
InChIInChI=1S/C21H14N2O2S/c24-21(25)18-11-5-9-16(13-18)15-8-4-10-17(12-15)19-22-20(26-23-19)14-6-2-1-3-7-14/h1-13H,(H,24,25)
InChIKeyIGDAJOHTMWIMQG-UHFFFAOYSA-N
XLogP5.24
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.42
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid?
The IUPAC name of 3-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid (CID 118577314) is 3-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid.
What is the SMILES notation for 3-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid?
The canonical SMILES for 3-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid is O=C(O)c1cccc(-c2cccc(-c3nsc(-c4ccccc4)n3)c2)c1.
What is the InChIKey of 3-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid?
The InChIKey is IGDAJOHTMWIMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N2O2S/c24-21(25)18-11-5-9-16(13-18)15-8-4-10-17(12-15)19-22-20(26-23-19)14-6-2-1-3-7-14/h1-13H,(H,24,25).
What are the key properties of 3-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid?
3-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid has a molecular weight of 358.42 g/mol, XLogP of 5.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl]benzoic acid is sourced from PubChem (CID 118577314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).