3-(4-methylphenyl)-5-(thiadiazol-4-yl)benzoic acid

C16H12N2O2S — CID 68559804

IUPAC3-(4-methylphenyl)-5-(thiadiazol-4-yl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(-c3csnn3)c2)cc1
InChIInChI=1S/C16H12N2O2S/c1-10-2-4-11(5-3-10)12-6-13(15-9-21-18-17-15)8-14(7-12)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyCJHRRJFMQJMMIH-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.88
Rot. Bonds3

About 3-(4-methylphenyl)-5-(thiadiazol-4-yl)benzoic acid

3-(4-methylphenyl)-5-(thiadiazol-4-yl)benzoic acid (PubChem CID 68559804) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(thiadiazol-4-yl)benzoic acid.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(thiadiazol-4-yl)benzoic acid
PubChem CID68559804
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name3-(4-methylphenyl)-5-(thiadiazol-4-yl)benzoic acid
SMILESCc1ccc(-c2cc(C(=O)O)cc(-c3csnn3)c2)cc1
InChIInChI=1S/C16H12N2O2S/c1-10-2-4-11(5-3-10)12-6-13(15-9-21-18-17-15)8-14(7-12)16(19)20/h2-9H,1H3,(H,19,20)
InChIKeyCJHRRJFMQJMMIH-UHFFFAOYSA-N
XLogP3.88
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(thiadiazol-4-yl)benzoic acid?
The IUPAC name of 3-(4-methylphenyl)-5-(thiadiazol-4-yl)benzoic acid (CID 68559804) is 3-(4-methylphenyl)-5-(thiadiazol-4-yl)benzoic acid.
What is the SMILES notation for 3-(4-methylphenyl)-5-(thiadiazol-4-yl)benzoic acid?
The canonical SMILES for 3-(4-methylphenyl)-5-(thiadiazol-4-yl)benzoic acid is Cc1ccc(-c2cc(C(=O)O)cc(-c3csnn3)c2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-(thiadiazol-4-yl)benzoic acid?
The InChIKey is CJHRRJFMQJMMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-10-2-4-11(5-3-10)12-6-13(15-9-21-18-17-15)8-14(7-12)16(19)20/h2-9H,1H3,(H,19,20).
What are the key properties of 3-(4-methylphenyl)-5-(thiadiazol-4-yl)benzoic acid?
3-(4-methylphenyl)-5-(thiadiazol-4-yl)benzoic acid has a molecular weight of 296.35 g/mol, XLogP of 3.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(thiadiazol-4-yl)benzoic acid is sourced from PubChem (CID 68559804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).