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

C16H12N2O2S — CID 144750341

IUPAC[4-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nsc(-c3ccccc3)n2)cc1
InChIInChI=1S/C16H12N2O2S/c1-11(19)20-14-9-7-12(8-10-14)15-17-16(21-18-15)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyPIMJGLMLRCQWNJ-UHFFFAOYSA-N
MW296.35 g/mol
LogP3.80
Rot. Bonds3

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

[4-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl] acetate (PubChem CID 144750341) has the molecular formula C16H12N2O2S and a molecular weight of 296.35 g/mol. Its IUPAC name is [4-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl] acetate.

Molecular Properties

Compound Name[4-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl] acetate
PubChem CID144750341
Molecular FormulaC16H12N2O2S
Molecular Weight296.35 g/mol
Exact Mass296.06
IUPAC Name[4-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2nsc(-c3ccccc3)n2)cc1
InChIInChI=1S/C16H12N2O2S/c1-11(19)20-14-9-7-12(8-10-14)15-17-16(21-18-15)13-5-3-2-4-6-13/h2-10H,1H3
InChIKeyPIMJGLMLRCQWNJ-UHFFFAOYSA-N
XLogP3.80
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl] acetate?
The IUPAC name of [4-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl] acetate (CID 144750341) is [4-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl] acetate.
What is the SMILES notation for [4-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl] acetate?
The canonical SMILES for [4-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl] acetate is CC(=O)Oc1ccc(-c2nsc(-c3ccccc3)n2)cc1.
What is the InChIKey of [4-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl] acetate?
The InChIKey is PIMJGLMLRCQWNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2S/c1-11(19)20-14-9-7-12(8-10-14)15-17-16(21-18-15)13-5-3-2-4-6-13/h2-10H,1H3.
What are the key properties of [4-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl] acetate?
[4-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl] acetate has a molecular weight of 296.35 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-phenyl-1,2,4-thiadiazol-3-yl)phenyl] acetate is sourced from PubChem (CID 144750341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).