1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone

C13H16N2OS2 — CID 75416296

IUPAC1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone
SMILESCCSCC(=O)c1cc(C)n(-c2nccs2)c1C
InChIInChI=1S/C13H16N2OS2/c1-4-17-8-12(16)11-7-9(2)15(10(11)3)13-14-5-6-18-13/h5-7H,4,8H2,1-3H3
InChIKeyJLFHDMFDHCAJCZ-UHFFFAOYSA-N
MW280.42 g/mol
LogP3.49
Rot. Bonds5

About 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone

1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone (PubChem CID 75416296) has the molecular formula C13H16N2OS2 and a molecular weight of 280.42 g/mol. Its IUPAC name is 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone.

Molecular Properties

Compound Name1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone
PubChem CID75416296
Molecular FormulaC13H16N2OS2
Molecular Weight280.42 g/mol
Exact Mass280.07
IUPAC Name1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone
SMILESCCSCC(=O)c1cc(C)n(-c2nccs2)c1C
InChIInChI=1S/C13H16N2OS2/c1-4-17-8-12(16)11-7-9(2)15(10(11)3)13-14-5-6-18-13/h5-7H,4,8H2,1-3H3
InChIKeyJLFHDMFDHCAJCZ-UHFFFAOYSA-N
XLogP3.49
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.42
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78886012
N,N-diethyl-2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 78881613
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-(1-phenyltetrazol-5-yl)sulfanylethanone
CID 7762471
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
CID 37195801
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)ethanone
CID 7889098
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-[[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methylsulfanyl]ethanone
CID 112815345
2-[[5-[4-(diethylamino)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]ethanone
CID 55375854
2-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-3-methylthieno[2,3-d]pyrimidin-4-one
CID 30475320
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 7777332
2,5-dimethyl-N-methylsulfonyl-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 146154693
[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl] 2-(4-ethylphenoxy)acetate
CID 9272657
3-[2-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-oxoethyl]-5-propylimidazolidine-2,4-dione
CID 24608269

Frequently Asked Questions

What is the IUPAC name of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone?
The IUPAC name of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone (CID 75416296) is 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone.
What is the SMILES notation for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone?
The canonical SMILES for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone is CCSCC(=O)c1cc(C)n(-c2nccs2)c1C.
What is the InChIKey of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone?
The InChIKey is JLFHDMFDHCAJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS2/c1-4-17-8-12(16)11-7-9(2)15(10(11)3)13-14-5-6-18-13/h5-7H,4,8H2,1-3H3.
What are the key properties of 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone?
1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone has a molecular weight of 280.42 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]-2-ethylsulfanylethanone is sourced from PubChem (CID 75416296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).