1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone

C11H16N2O2S2 — CID 103726782

IUPAC1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
SMILESCc1[nH]c(=S)sc1CC(=O)N1CCC(C)(O)C1
InChIInChI=1S/C11H16N2O2S2/c1-7-8(17-10(16)12-7)5-9(14)13-4-3-11(2,15)6-13/h15H,3-6H2,1-2H3,(H,12,16)
InChIKeyHHGOVIJECJNBKR-UHFFFAOYSA-N
MW272.39 g/mol
LogP1.64
Rot. Bonds2

About 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone

1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone (PubChem CID 103726782) has the molecular formula C11H16N2O2S2 and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
PubChem CID103726782
Molecular FormulaC11H16N2O2S2
Molecular Weight272.39 g/mol
Exact Mass272.07
IUPAC Name1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
SMILESCc1[nH]c(=S)sc1CC(=O)N1CCC(C)(O)C1
InChIInChI=1S/C11H16N2O2S2/c1-7-8(17-10(16)12-7)5-9(14)13-4-3-11(2,15)6-13/h15H,3-6H2,1-2H3,(H,12,16)
InChIKeyHHGOVIJECJNBKR-UHFFFAOYSA-N
XLogP1.64
TPSA56.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(5S)-2-oxa-7-azaspiro[4.4]nonan-7-yl]ethanone
CID 99699445
1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 113220265
4-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-oxoethyl]benzenecarbothioamide
CID 103356132
2-bromo-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103355718
1-(2-ethylpiperidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 103606127
2-(2-chlorophenyl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727404
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone
CID 99715277
3-amino-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103355732
1-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 49048597
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-(4-naphthalen-1-yl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 56800121
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 103726798
2-(cyclohexen-1-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727391

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone (CID 103726782) is 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone is Cc1[nH]c(=S)sc1CC(=O)N1CCC(C)(O)C1.
What is the InChIKey of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
The InChIKey is HHGOVIJECJNBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2S2/c1-7-8(17-10(16)12-7)5-9(14)13-4-3-11(2,15)6-13/h15H,3-6H2,1-2H3,(H,12,16).
What are the key properties of 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone has a molecular weight of 272.39 g/mol, XLogP of 1.64, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 103726782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).