3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

C19H24N2O2S3 — CID 3137312

IUPAC3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCCC1CCCCN1C(=O)CCCN1C(=O)C(=Cc2cccs2)SC1=S
InChIInChI=1S/C19H24N2O2S3/c1-2-14-7-3-4-10-20(14)17(22)9-5-11-21-18(23)16(26-19(21)24)13-15-8-6-12-25-15/h6,8,12-14H,2-5,7,9-11H2,1H3
InChIKeyVKYUANZNBXOVFO-UHFFFAOYSA-N
MW408.61 g/mol
LogP4.52
Rot. Bonds6

About 3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one

3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (PubChem CID 3137312) has the molecular formula C19H24N2O2S3 and a molecular weight of 408.61 g/mol. Its IUPAC name is 3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
PubChem CID3137312
Molecular FormulaC19H24N2O2S3
Molecular Weight408.61 g/mol
Exact Mass408.10
IUPAC Name3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
SMILESCCC1CCCCN1C(=O)CCCN1C(=O)C(=Cc2cccs2)SC1=S
InChIInChI=1S/C19H24N2O2S3/c1-2-14-7-3-4-10-20(14)17(22)9-5-11-21-18(23)16(26-19(21)24)13-15-8-6-12-25-15/h6,8,12-14H,2-5,7,9-11H2,1H3
InChIKeyVKYUANZNBXOVFO-UHFFFAOYSA-N
XLogP4.52
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.61
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one (CID 3137312) is 3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is CCC1CCCCN1C(=O)CCCN1C(=O)C(=Cc2cccs2)SC1=S.
What is the InChIKey of 3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
The InChIKey is VKYUANZNBXOVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S3/c1-2-14-7-3-4-10-20(14)17(22)9-5-11-21-18(23)16(26-19(21)24)13-15-8-6-12-25-15/h6,8,12-14H,2-5,7,9-11H2,1H3.
What are the key properties of 3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one?
3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one has a molecular weight of 408.61 g/mol, XLogP of 4.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethylpiperidin-1-yl)-4-oxobutyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3137312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).