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

C12H18N2OS2 — CID 113253976

IUPAC1-(3-ethylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
SMILESCCC1CCN(C(=O)Cc2sc(=S)[nH]c2C)C1
InChIInChI=1S/C12H18N2OS2/c1-3-9-4-5-14(7-9)11(15)6-10-8(2)13-12(16)17-10/h9H,3-7H2,1-2H3,(H,13,16)
InChIKeyYHVRLTRGGVWGFF-UHFFFAOYSA-N
MW270.42 g/mol
LogP2.92
Rot. Bonds3

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

1-(3-ethylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone (PubChem CID 113253976) has the molecular formula C12H18N2OS2 and a molecular weight of 270.42 g/mol. Its IUPAC name is 1-(3-ethylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone.

Molecular Properties

Compound Name1-(3-ethylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
PubChem CID113253976
Molecular FormulaC12H18N2OS2
Molecular Weight270.42 g/mol
Exact Mass270.09
IUPAC Name1-(3-ethylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
SMILESCCC1CCN(C(=O)Cc2sc(=S)[nH]c2C)C1
InChIInChI=1S/C12H18N2OS2/c1-3-9-4-5-14(7-9)11(15)6-10-8(2)13-12(16)17-10/h9H,3-7H2,1-2H3,(H,13,16)
InChIKeyYHVRLTRGGVWGFF-UHFFFAOYSA-N
XLogP2.92
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.42
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-pyrrolidin-1-ylethanone
CID 47128479
1-(4-ethylpiperazin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 113220265
1-[4-[(2-methylpropan-2-yl)oxy]piperidin-1-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 99696059
2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)-1-[(3R)-3-pyridin-3-yloxypyrrolidin-1-yl]ethanone
CID 99715277
1-(3-ethylpyrrolidin-1-yl)propan-1-one
CID 90392056
N-[1-(cyclopentanecarbonyl)pyrrolidin-3-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 102559757
1-(3-ethylpyrrolidin-1-yl)-2-iodoethanone
CID 134471128
N-cyclopentyl-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetamide
CID 47125331
2-cyclopropylethyl 2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetate
CID 106207980
4-[2-[(3R)-3-ethylpyrrolidin-1-yl]-2-oxoethyl]benzoic acid
CID 129470742
1-[(2S)-2-(3-methoxyphenyl)morpholin-4-yl]-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone
CID 99629535
2-(azetidin-3-yl)-1-(3-ethylpyrrolidin-1-yl)ethanone
CID 115740816

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
The IUPAC name of 1-(3-ethylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone (CID 113253976) is 1-(3-ethylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone.
What is the SMILES notation for 1-(3-ethylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
The canonical SMILES for 1-(3-ethylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone is CCC1CCN(C(=O)Cc2sc(=S)[nH]c2C)C1.
What is the InChIKey of 1-(3-ethylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
The InChIKey is YHVRLTRGGVWGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2OS2/c1-3-9-4-5-14(7-9)11(15)6-10-8(2)13-12(16)17-10/h9H,3-7H2,1-2H3,(H,13,16).
What are the key properties of 1-(3-ethylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone?
1-(3-ethylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone has a molecular weight of 270.42 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylpyrrolidin-1-yl)-2-(4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)ethanone is sourced from PubChem (CID 113253976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).