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

C21H21N3O3S2 — CID 40902154

IUPAC(5Z)-5-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccco2)SC(=S)N1CCC(=O)N1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C21H21N3O3S2/c25-19(23-10-2-1-7-17(23)15-5-3-9-22-14-15)8-11-24-20(26)18(29-21(24)28)13-16-6-4-12-27-16/h3-6,9,12-14,17H,1-2,7-8,10-11H2/b18-13-/t17-/m1/s1
InChIKeyPKAJEVRUMGRTJD-GFWHJHDHSA-N
MW427.55 g/mol
LogP4.02
Rot. Bonds5

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

(5Z)-5-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 40902154) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (5Z)-5-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID40902154
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name(5Z)-5-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESO=C1/C(=C/c2ccco2)SC(=S)N1CCC(=O)N1CCCC[C@@H]1c1cccnc1
InChIInChI=1S/C21H21N3O3S2/c25-19(23-10-2-1-7-17(23)15-5-3-9-22-14-15)8-11-24-20(26)18(29-21(24)28)13-16-6-4-12-27-16/h3-6,9,12-14,17H,1-2,7-8,10-11H2/b18-13-/t17-/m1/s1
InChIKeyPKAJEVRUMGRTJD-GFWHJHDHSA-N
XLogP4.02
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.02
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'}

Analyze (5Z)-5-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one with MolForge

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Related Compounds

5-(furan-2-ylmethylidene)-3-[4-oxo-4-(2-pyridin-3-ylpiperidin-1-yl)butyl]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4893994
(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
(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
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
(2R)-1-[2-[(5Z)-5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetyl]piperidine-2-carboxylic acid
CID 41029220
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-[(2S)-2-pyridin-3-ylpiperidin-1-yl]ethyl]-1,3-thiazolidine-2,4-dione
CID 92949535
(5E)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidine-2,4-dione
CID 40971652
3-methyl-5-[[4-(2-pyridin-3-ylpiperidine-1-carbonyl)phenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 4975915

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (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) is (5Z)-5-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one is O=C1/C(=C/c2ccco2)SC(=S)N1CCC(=O)N1CCCC[C@@H]1c1cccnc1.
What is the InChIKey of (5Z)-5-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is PKAJEVRUMGRTJD-GFWHJHDHSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c25-19(23-10-2-1-7-17(23)15-5-3-9-22-14-15)8-11-24-20(26)18(29-21(24)28)13-16-6-4-12-27-16/h3-6,9,12-14,17H,1-2,7-8,10-11H2/b18-13-/t17-/m1/s1.
What are the key properties of (5Z)-5-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 427.55 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(furan-2-ylmethylidene)-3-[3-oxo-3-[(2R)-2-pyridin-3-ylpiperidin-1-yl]propyl]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 40902154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).