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

C9H9N3O3S — CID 135164349

IUPAC[3-methyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate
SMILESCC(=O)OC1C(C)=CC(=O)N1c1ncns1
InChIInChI=1S/C9H9N3O3S/c1-5-3-7(14)12(8(5)15-6(2)13)9-10-4-11-16-9/h3-4,8H,1-2H3
InChIKeySGQWFUKYBCMMKG-UHFFFAOYSA-N
MW239.26 g/mol
LogP0.72
Rot. Bonds2

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

[3-methyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate (PubChem CID 135164349) has the molecular formula C9H9N3O3S and a molecular weight of 239.26 g/mol. Its IUPAC name is [3-methyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate.

Molecular Properties

Compound Name[3-methyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate
PubChem CID135164349
Molecular FormulaC9H9N3O3S
Molecular Weight239.26 g/mol
Exact Mass239.04
IUPAC Name[3-methyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate
SMILESCC(=O)OC1C(C)=CC(=O)N1c1ncns1
InChIInChI=1S/C9H9N3O3S/c1-5-3-7(14)12(8(5)15-6(2)13)9-10-4-11-16-9/h3-4,8H,1-2H3
InChIKeySGQWFUKYBCMMKG-UHFFFAOYSA-N
XLogP0.72
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
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

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Related Compounds

2-hydroxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
CID 135164315
2-but-1-en-2-yloxy-3,4-dimethyl-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
CID 142382047
2-methyl-4-(1,2,4-thiadiazol-5-yl)morpholine-3-carboxylic acid
CID 131101568
3-methyl-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-2-carboxylic acid
CID 102776447
(3-ethyl-1-methyl-5-oxo-2H-pyrrol-2-yl) acetate
CID 135170488
(3S,4R)-1-(1,2,4-thiadiazol-5-yl)pyrrolidine-3,4-diol
CID 130742356
1-(1,2,4-thiadiazol-5-yl)-1,2,4-triazole-3-carboxylic acid
CID 130572757
[1-hydroxy-3-(methoxymethyl)-5-oxo-2H-pyrrol-2-yl] acetate
CID 153380625
acetic acid;1,2,4-thiadiazol-5-amine
CID 19076665
2-[1-(1,2,4-thiadiazol-5-yl)piperidin-4-yl]oxyacetic acid
CID 65270887
4-methyl-3-(1,2,4-thiadiazol-5-yl)pentan-2-one
CID 65280657
5-(3,5-dimethylpiperidin-1-yl)-1,2,4-thiadiazole
CID 89385947

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate?
The IUPAC name of [3-methyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate (CID 135164349) is [3-methyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate.
What is the SMILES notation for [3-methyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate?
The canonical SMILES for [3-methyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate is CC(=O)OC1C(C)=CC(=O)N1c1ncns1.
What is the InChIKey of [3-methyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate?
The InChIKey is SGQWFUKYBCMMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O3S/c1-5-3-7(14)12(8(5)15-6(2)13)9-10-4-11-16-9/h3-4,8H,1-2H3.
What are the key properties of [3-methyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate?
[3-methyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate has a molecular weight of 239.26 g/mol, XLogP of 0.72, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-oxo-1-(1,2,4-thiadiazol-5-yl)-2H-pyrrol-2-yl] acetate is sourced from PubChem (CID 135164349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).