(4-acetylphenyl) 4-ethylthiadiazole-5-carboxylate

C13H12N2O3S — CID 9191793

IUPAC(4-acetylphenyl) 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H12N2O3S/c1-3-11-12(19-15-14-11)13(17)18-10-6-4-9(5-7-10)8(2)16/h4-7H,3H2,1-2H3
InChIKeyHFOUGOZJAMOIPV-UHFFFAOYSA-N
MW276.32 g/mol
LogP2.52
Rot. Bonds4

About (4-acetylphenyl) 4-ethylthiadiazole-5-carboxylate

(4-acetylphenyl) 4-ethylthiadiazole-5-carboxylate (PubChem CID 9191793) has the molecular formula C13H12N2O3S and a molecular weight of 276.32 g/mol. Its IUPAC name is (4-acetylphenyl) 4-ethylthiadiazole-5-carboxylate.

Molecular Properties

Compound Name(4-acetylphenyl) 4-ethylthiadiazole-5-carboxylate
PubChem CID9191793
Molecular FormulaC13H12N2O3S
Molecular Weight276.32 g/mol
Exact Mass276.06
IUPAC Name(4-acetylphenyl) 4-ethylthiadiazole-5-carboxylate
SMILESCCc1nnsc1C(=O)Oc1ccc(C(C)=O)cc1
InChIInChI=1S/C13H12N2O3S/c1-3-11-12(19-15-14-11)13(17)18-10-6-4-9(5-7-10)8(2)16/h4-7H,3H2,1-2H3
InChIKeyHFOUGOZJAMOIPV-UHFFFAOYSA-N
XLogP2.52
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.32
LogP ≤ 52.52
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-acetylphenyl) 4-ethylthiadiazole-5-carboxylate?
The IUPAC name of (4-acetylphenyl) 4-ethylthiadiazole-5-carboxylate (CID 9191793) is (4-acetylphenyl) 4-ethylthiadiazole-5-carboxylate.
What is the SMILES notation for (4-acetylphenyl) 4-ethylthiadiazole-5-carboxylate?
The canonical SMILES for (4-acetylphenyl) 4-ethylthiadiazole-5-carboxylate is CCc1nnsc1C(=O)Oc1ccc(C(C)=O)cc1.
What is the InChIKey of (4-acetylphenyl) 4-ethylthiadiazole-5-carboxylate?
The InChIKey is HFOUGOZJAMOIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3S/c1-3-11-12(19-15-14-11)13(17)18-10-6-4-9(5-7-10)8(2)16/h4-7H,3H2,1-2H3.
What are the key properties of (4-acetylphenyl) 4-ethylthiadiazole-5-carboxylate?
(4-acetylphenyl) 4-ethylthiadiazole-5-carboxylate has a molecular weight of 276.32 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetylphenyl) 4-ethylthiadiazole-5-carboxylate is sourced from PubChem (CID 9191793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).