5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C19H24N2O4S2 — CID 4899514

IUPAC5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccco2)SC(=S)N1CCCC(=O)N1CCCCC1CCO
InChIInChI=1S/C19H24N2O4S2/c22-11-8-14-5-1-2-9-20(14)17(23)7-3-10-21-18(24)16(27-19(21)26)13-15-6-4-12-25-15/h4,6,12-14,22H,1-3,5,7-11H2
InChIKeyJGLJZKDHQKTCOW-UHFFFAOYSA-N
MW408.55 g/mol
LogP3.02
Rot. Bonds7

About 5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4899514) has the molecular formula C19H24N2O4S2 and a molecular weight of 408.55 g/mol. Its IUPAC name is 5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4899514
Molecular FormulaC19H24N2O4S2
Molecular Weight408.55 g/mol
Exact Mass408.12
IUPAC Name5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccco2)SC(=S)N1CCCC(=O)N1CCCCC1CCO
InChIInChI=1S/C19H24N2O4S2/c22-11-8-14-5-1-2-9-20(14)17(23)7-3-10-21-18(24)16(27-19(21)26)13-15-6-4-12-25-15/h4,6,12-14,22H,1-3,5,7-11H2
InChIKeyJGLJZKDHQKTCOW-UHFFFAOYSA-N
XLogP3.02
TPSA73.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.55
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(5Z)-5-[(2-fluorophenyl)methylidene]-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6225301
3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4971443
5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4893994
(2S)-1-[3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylate
CID 7645285
1-[4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoyl]piperidine-4-carboxylic acid
CID 4973020
(5Z)-5-[(2-fluorophenyl)methylidene]-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 6225721
5-(furan-2-ylmethylidene)-3-(4-morpholin-4-yl-4-oxobutyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4759920
(5Z)-5-[(3-fluorophenyl)methylidene]-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40971413
(5E)-3-[3-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 92946371
(5E)-3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]-3-oxopropyl]-5-[(4-methoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56730830
(2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
CID 41029220
(5Z)-5-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40902154

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4899514) is 5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccco2)SC(=S)N1CCCC(=O)N1CCCCC1CCO.
What is the InChIKey of 5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is JGLJZKDHQKTCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4S2/c22-11-8-14-5-1-2-9-20(14)17(23)7-3-10-21-18(24)16(27-19(21)26)13-15-6-4-12-25-15/h4,6,12-14,22H,1-3,5,7-11H2.
What are the key properties of 5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 408.55 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4899514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).