ethyl 4-(4-methylthiadiazole-5-carbonyl)-3,5-dioxocyclohexane-1-carboxylate

C13H14N2O5S — CID 14837769

IUPACethyl 4-(4-methylthiadiazole-5-carbonyl)-3,5-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(=O)C(C(=O)c2snnc2C)C(=O)C1
InChIInChI=1S/C13H14N2O5S/c1-3-20-13(19)7-4-8(16)10(9(17)5-7)11(18)12-6(2)14-15-21-12/h7,10H,3-5H2,1-2H3
InChIKeyAHVALJJQLVLYTK-UHFFFAOYSA-N
MW310.33 g/mol
LogP0.76
Rot. Bonds4

About ethyl 4-(4-methylthiadiazole-5-carbonyl)-3,5-dioxocyclohexane-1-carboxylate

ethyl 4-(4-methylthiadiazole-5-carbonyl)-3,5-dioxocyclohexane-1-carboxylate (PubChem CID 14837769) has the molecular formula C13H14N2O5S and a molecular weight of 310.33 g/mol. Its IUPAC name is ethyl 4-(4-methylthiadiazole-5-carbonyl)-3,5-dioxocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-methylthiadiazole-5-carbonyl)-3,5-dioxocyclohexane-1-carboxylate
PubChem CID14837769
Molecular FormulaC13H14N2O5S
Molecular Weight310.33 g/mol
Exact Mass310.06
IUPAC Nameethyl 4-(4-methylthiadiazole-5-carbonyl)-3,5-dioxocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CC(=O)C(C(=O)c2snnc2C)C(=O)C1
InChIInChI=1S/C13H14N2O5S/c1-3-20-13(19)7-4-8(16)10(9(17)5-7)11(18)12-6(2)14-15-21-12/h7,10H,3-5H2,1-2H3
InChIKeyAHVALJJQLVLYTK-UHFFFAOYSA-N
XLogP0.76
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-methylthiadiazole-5-carbonyl)-3,5-dioxocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(4-methylthiadiazole-5-carbonyl)-3,5-dioxocyclohexane-1-carboxylate (CID 14837769) is ethyl 4-(4-methylthiadiazole-5-carbonyl)-3,5-dioxocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-methylthiadiazole-5-carbonyl)-3,5-dioxocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(4-methylthiadiazole-5-carbonyl)-3,5-dioxocyclohexane-1-carboxylate is CCOC(=O)C1CC(=O)C(C(=O)c2snnc2C)C(=O)C1.
What is the InChIKey of ethyl 4-(4-methylthiadiazole-5-carbonyl)-3,5-dioxocyclohexane-1-carboxylate?
The InChIKey is AHVALJJQLVLYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O5S/c1-3-20-13(19)7-4-8(16)10(9(17)5-7)11(18)12-6(2)14-15-21-12/h7,10H,3-5H2,1-2H3.
What are the key properties of ethyl 4-(4-methylthiadiazole-5-carbonyl)-3,5-dioxocyclohexane-1-carboxylate?
ethyl 4-(4-methylthiadiazole-5-carbonyl)-3,5-dioxocyclohexane-1-carboxylate has a molecular weight of 310.33 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-methylthiadiazole-5-carbonyl)-3,5-dioxocyclohexane-1-carboxylate is sourced from PubChem (CID 14837769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).