2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one

C8H9N3O2S — CID 135164315

IUPAC2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
SMILESCC1=C(C)C(O)N(c2ncns2)C1=O
InChIInChI=1S/C8H9N3O2S/c1-4-5(2)7(13)11(6(4)12)8-9-3-10-14-8/h3,6,12H,1-2H3
InChIKeyJYRIKUMZSYOXJJ-UHFFFAOYSA-N
MW211.25 g/mol
LogP0.54
Rot. Bonds1

About 2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one

2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one (PubChem CID 135164315) has the molecular formula C8H9N3O2S and a molecular weight of 211.25 g/mol. Its IUPAC name is 2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
PubChem CID135164315
Molecular FormulaC8H9N3O2S
Molecular Weight211.25 g/mol
Exact Mass211.04
IUPAC Name2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
SMILESCC1=C(C)C(O)N(c2ncns2)C1=O
InChIInChI=1S/C8H9N3O2S/c1-4-5(2)7(13)11(6(4)12)8-9-3-10-14-8/h3,6,12H,1-2H3
InChIKeyJYRIKUMZSYOXJJ-UHFFFAOYSA-N
XLogP0.54
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.25
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
The IUPAC name of 2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one (CID 135164315) is 2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one.
What is the SMILES notation for 2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
The canonical SMILES for 2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one is CC1=C(C)C(O)N(c2ncns2)C1=O.
What is the InChIKey of 2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
The InChIKey is JYRIKUMZSYOXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2S/c1-4-5(2)7(13)11(6(4)12)8-9-3-10-14-8/h3,6,12H,1-2H3.
What are the key properties of 2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one?
2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one has a molecular weight of 211.25 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one is sourced from PubChem (CID 135164315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).