4-(1,2,4-thiadiazol-5-yl)benzoic acid

C9H6N2O2S — CID 18617468

IUPAC4-(1,2,4-thiadiazol-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ncns2)cc1
InChIInChI=1S/C9H6N2O2S/c12-9(13)7-3-1-6(2-4-7)8-10-5-11-14-8/h1-5H,(H,12,13)
InChIKeyCILVNJOSADBEER-UHFFFAOYSA-N
MW206.23 g/mol
LogP1.90
Rot. Bonds2

About 4-(1,2,4-thiadiazol-5-yl)benzoic acid

4-(1,2,4-thiadiazol-5-yl)benzoic acid (PubChem CID 18617468) has the molecular formula C9H6N2O2S and a molecular weight of 206.23 g/mol. Its IUPAC name is 4-(1,2,4-thiadiazol-5-yl)benzoic acid.

Molecular Properties

Compound Name4-(1,2,4-thiadiazol-5-yl)benzoic acid
PubChem CID18617468
Molecular FormulaC9H6N2O2S
Molecular Weight206.23 g/mol
Exact Mass206.01
IUPAC Name4-(1,2,4-thiadiazol-5-yl)benzoic acid
SMILESO=C(O)c1ccc(-c2ncns2)cc1
InChIInChI=1S/C9H6N2O2S/c12-9(13)7-3-1-6(2-4-7)8-10-5-11-14-8/h1-5H,(H,12,13)
InChIKeyCILVNJOSADBEER-UHFFFAOYSA-N
XLogP1.90
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.23
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-thiadiazol-5-yl)benzoic acid?
The IUPAC name of 4-(1,2,4-thiadiazol-5-yl)benzoic acid (CID 18617468) is 4-(1,2,4-thiadiazol-5-yl)benzoic acid.
What is the SMILES notation for 4-(1,2,4-thiadiazol-5-yl)benzoic acid?
The canonical SMILES for 4-(1,2,4-thiadiazol-5-yl)benzoic acid is O=C(O)c1ccc(-c2ncns2)cc1.
What is the InChIKey of 4-(1,2,4-thiadiazol-5-yl)benzoic acid?
The InChIKey is CILVNJOSADBEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O2S/c12-9(13)7-3-1-6(2-4-7)8-10-5-11-14-8/h1-5H,(H,12,13).
What are the key properties of 4-(1,2,4-thiadiazol-5-yl)benzoic acid?
4-(1,2,4-thiadiazol-5-yl)benzoic acid has a molecular weight of 206.23 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-thiadiazol-5-yl)benzoic acid is sourced from PubChem (CID 18617468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).