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

C9H9N3O3S — CID 135164379

IUPAC[3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] formate
SMILESCC1=C(C)C(OC=O)N(c2ncns2)C1=O
InChIInChI=1S/C9H9N3O3S/c1-5-6(2)8(15-4-13)12(7(5)14)9-10-3-11-16-9/h3-4,8H,1-2H3
InChIKeyRDKJLXREZCLCND-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.72
Rot. Bonds3

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

[3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] formate (PubChem CID 135164379) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is [3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] formate.

Molecular Properties

Compound Name[3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] formate
PubChem CID135164379
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name[3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] formate
SMILESCC1=C(C)C(OC=O)N(c2ncns2)C1=O
InChIInChI=1S/C9H9N3O3S/c1-5-6(2)8(15-4-13)12(7(5)14)9-10-3-11-16-9/h3-4,8H,1-2H3
InChIKeyRDKJLXREZCLCND-UHFFFAOYSA-N
XLogP0.72
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.26
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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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] formate?
The IUPAC name of [3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] formate (CID 135164379) is [3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] formate.
What is the SMILES notation for [3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] formate?
The canonical SMILES for [3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] formate is CC1=C(C)C(OC=O)N(c2ncns2)C1=O.
What is the InChIKey of [3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] formate?
The InChIKey is RDKJLXREZCLCND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-5-6(2)8(15-4-13)12(7(5)14)9-10-3-11-16-9/h3-4,8H,1-2H3.
What are the key properties of [3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] formate?
[3,4-dimethyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] formate has a molecular weight of 239.26 g/mol, XLogP of 0.72, 3 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] formate is sourced from PubChem (CID 135164379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).