5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H23N3O3S2 — CID 4893994

IUPAC5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccco2)SC(=S)N1CCCC(=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C22H23N3O3S2/c26-20(24-11-2-1-8-18(24)16-6-3-10-23-15-16)9-4-12-25-21(27)19(30-22(25)29)14-17-7-5-13-28-17/h3,5-7,10,13-15,18H,1-2,4,8-9,11-12H2
InChIKeyBEUJAEMDBVIVLT-UHFFFAOYSA-N
MW441.58 g/mol
LogP4.41
Rot. Bonds6

About 5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one

5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4893994) has the molecular formula C22H23N3O3S2 and a molecular weight of 441.58 g/mol. Its IUPAC name is 5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID4893994
Molecular FormulaC22H23N3O3S2
Molecular Weight441.58 g/mol
Exact Mass441.12
IUPAC Name5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1C(=Cc2ccco2)SC(=S)N1CCCC(=O)N1CCCCC1c1cccnc1
InChIInChI=1S/C22H23N3O3S2/c26-20(24-11-2-1-8-18(24)16-6-3-10-23-15-16)9-4-12-25-21(27)19(30-22(25)29)14-17-7-5-13-28-17/h3,5-7,10,13-15,18H,1-2,4,8-9,11-12H2
InChIKeyBEUJAEMDBVIVLT-UHFFFAOYSA-N
XLogP4.41
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.58
LogP ≤ 54.41
H-Bond Donors ≤ 50
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-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 40902154
(5Z)-5-(furan-2-ylmethylidene)-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 7640657
3-[3-oxo-3-(2-pyridin-3-ylpiperidin-1-yl)propyl]-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-4-one
CID 4969928
5-(furan-2-ylmethylidene)-3-[4-[2-(2-hydroxyethyl)piperidin-1-yl]-4-oxobutyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4899514
(5E)-5-benzylidene-3-[2-oxo-2-(2-pyridin-3-ylpiperidin-1-yl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 56730710
(2S)-1-[3-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoyl]piperidine-2-carboxylate
CID 7645285
(2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
CID 41029220
(5E)-5-benzylidene-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 92949535
3-[3-oxo-3-[(2S)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 171135285
5-[(2-fluorophenyl)methylidene]-3-[3-oxo-3-(2-pyridin-3-ylpiperidin-1-yl)propyl]-1,3-thiazolidine-2,4-dione
CID 4894257
3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4975915
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-oxo-2-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 41068290

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of 5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4893994) is 5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1C(=Cc2ccco2)SC(=S)N1CCCC(=O)N1CCCCC1c1cccnc1.
What is the InChIKey of 5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is BEUJAEMDBVIVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S2/c26-20(24-11-2-1-8-18(24)16-6-3-10-23-15-16)9-4-12-25-21(27)19(30-22(25)29)14-17-7-5-13-28-17/h3,5-7,10,13-15,18H,1-2,4,8-9,11-12H2.
What are the key properties of 5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 441.58 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4893994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).