5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid

C16H12N2O3S — CID 155391788

IUPAC5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid
SMILESO=C(O)c1nsc(OCc2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C16H12N2O3S/c19-15(20)14-17-16(22-18-14)21-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,19,20)
InChIKeyDUQLHVSBOOXJBQ-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.48
Rot. Bonds5

About 5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid

5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid (PubChem CID 155391788) has the molecular formula C16H12N2O3S and a molecular weight of 312.35 g/mol. Its IUPAC name is 5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid
PubChem CID155391788
Molecular FormulaC16H12N2O3S
Molecular Weight312.35 g/mol
Exact Mass312.06
IUPAC Name5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid
SMILESO=C(O)c1nsc(OCc2ccc(-c3ccccc3)cc2)n1
InChIInChI=1S/C16H12N2O3S/c19-15(20)14-17-16(22-18-14)21-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,19,20)
InChIKeyDUQLHVSBOOXJBQ-UHFFFAOYSA-N
XLogP3.48
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid?
The IUPAC name of 5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid (CID 155391788) is 5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid.
What is the SMILES notation for 5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid?
The canonical SMILES for 5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid is O=C(O)c1nsc(OCc2ccc(-c3ccccc3)cc2)n1.
What is the InChIKey of 5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid?
The InChIKey is DUQLHVSBOOXJBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3S/c19-15(20)14-17-16(22-18-14)21-10-11-6-8-13(9-7-11)12-4-2-1-3-5-12/h1-9H,10H2,(H,19,20).
What are the key properties of 5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid?
5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid has a molecular weight of 312.35 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-phenylphenyl)methoxy]-1,2,4-thiadiazole-3-carboxylic acid is sourced from PubChem (CID 155391788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).