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

C17H14N2O3S — CID 144750280

IUPAC[4-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl] acetate
SMILESCOc1ccc(-c2nc(-c3ccc(OC(C)=O)cc3)ns2)cc1
InChIInChI=1S/C17H14N2O3S/c1-11(20)22-15-9-3-12(4-10-15)16-18-17(23-19-16)13-5-7-14(21-2)8-6-13/h3-10H,1-2H3
InChIKeyHUHPJWCVPJFZFB-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.81
Rot. Bonds4

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

[4-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl] acetate (PubChem CID 144750280) has the molecular formula C17H14N2O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is [4-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl] acetate
PubChem CID144750280
Molecular FormulaC17H14N2O3S
Molecular Weight326.38 g/mol
Exact Mass326.07
IUPAC Name[4-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl] acetate
SMILESCOc1ccc(-c2nc(-c3ccc(OC(C)=O)cc3)ns2)cc1
InChIInChI=1S/C17H14N2O3S/c1-11(20)22-15-9-3-12(4-10-15)16-18-17(23-19-16)13-5-7-14(21-2)8-6-13/h3-10H,1-2H3
InChIKeyHUHPJWCVPJFZFB-UHFFFAOYSA-N
XLogP3.81
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl] acetate?
The IUPAC name of [4-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl] acetate (CID 144750280) is [4-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl] acetate.
What is the SMILES notation for [4-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl] acetate?
The canonical SMILES for [4-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl] acetate is COc1ccc(-c2nc(-c3ccc(OC(C)=O)cc3)ns2)cc1.
What is the InChIKey of [4-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl] acetate?
The InChIKey is HUHPJWCVPJFZFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O3S/c1-11(20)22-15-9-3-12(4-10-15)16-18-17(23-19-16)13-5-7-14(21-2)8-6-13/h3-10H,1-2H3.
What are the key properties of [4-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl] acetate?
[4-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl] acetate has a molecular weight of 326.38 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(4-methoxyphenyl)-1,2,4-thiadiazol-3-yl]phenyl] acetate is sourced from PubChem (CID 144750280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).