[3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate

C10H11N3O3S — CID 135164346

IUPAC[3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate
SMILESCC(=O)OC1C(C)=C(C)C(=O)N1c1ncns1
InChIInChI=1S/C10H11N3O3S/c1-5-6(2)9(16-7(3)14)13(8(5)15)10-11-4-12-17-10/h4,9H,1-3H3
InChIKeyXHQXDONDLIBILT-UHFFFAOYSA-N
MW253.28 g/mol
LogP1.11
Rot. Bonds2

About [3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate

[3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate (PubChem CID 135164346) has the molecular formula C10H11N3O3S and a molecular weight of 253.28 g/mol. Its IUPAC name is [3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate.

Molecular Properties

Compound Name[3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate
PubChem CID135164346
Molecular FormulaC10H11N3O3S
Molecular Weight253.28 g/mol
Exact Mass253.05
IUPAC Name[3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate
SMILESCC(=O)OC1C(C)=C(C)C(=O)N1c1ncns1
InChIInChI=1S/C10H11N3O3S/c1-5-6(2)9(16-7(3)14)13(8(5)15)10-11-4-12-17-10/h4,9H,1-3H3
InChIKeyXHQXDONDLIBILT-UHFFFAOYSA-N
XLogP1.11
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate?
The IUPAC name of [3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate (CID 135164346) is [3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate.
What is the SMILES notation for [3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate?
The canonical SMILES for [3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate is CC(=O)OC1C(C)=C(C)C(=O)N1c1ncns1.
What is the InChIKey of [3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate?
The InChIKey is XHQXDONDLIBILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O3S/c1-5-6(2)9(16-7(3)14)13(8(5)15)10-11-4-12-17-10/h4,9H,1-3H3.
What are the key properties of [3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate?
[3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate has a molecular weight of 253.28 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate is sourced from PubChem (CID 135164346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).