[2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate

C16H13ClN2O4S — CID 22577114

IUPAC[2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1C1=NN(C(C)=O)C(c2cccs2)O1
InChIInChI=1S/C16H13ClN2O4S/c1-9(20)19-16(14-4-3-7-24-14)23-15(18-19)12-8-11(17)5-6-13(12)22-10(2)21/h3-8,16H,1-2H3
InChIKeyTUSMFBMJMYGYLO-UHFFFAOYSA-N
MW364.81 g/mol
LogP3.57
Rot. Bonds3

About [2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate

[2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate (PubChem CID 22577114) has the molecular formula C16H13ClN2O4S and a molecular weight of 364.81 g/mol. Its IUPAC name is [2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate.

Molecular Properties

Compound Name[2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate
PubChem CID22577114
Molecular FormulaC16H13ClN2O4S
Molecular Weight364.81 g/mol
Exact Mass364.03
IUPAC Name[2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1C1=NN(C(C)=O)C(c2cccs2)O1
InChIInChI=1S/C16H13ClN2O4S/c1-9(20)19-16(14-4-3-7-24-14)23-15(18-19)12-8-11(17)5-6-13(12)22-10(2)21/h3-8,16H,1-2H3
InChIKeyTUSMFBMJMYGYLO-UHFFFAOYSA-N
XLogP3.57
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 53.57
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 [2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate?
The IUPAC name of [2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate (CID 22577114) is [2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate.
What is the SMILES notation for [2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate?
The canonical SMILES for [2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate is CC(=O)Oc1ccc(Cl)cc1C1=NN(C(C)=O)C(c2cccs2)O1.
What is the InChIKey of [2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate?
The InChIKey is TUSMFBMJMYGYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O4S/c1-9(20)19-16(14-4-3-7-24-14)23-15(18-19)12-8-11(17)5-6-13(12)22-10(2)21/h3-8,16H,1-2H3.
What are the key properties of [2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate?
[2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate has a molecular weight of 364.81 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-acetyl-2-thiophen-2-yl-2H-1,3,4-oxadiazol-5-yl)-4-chlorophenyl] acetate is sourced from PubChem (CID 22577114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).