N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide

C15H16N2O3S2 — CID 4762551

IUPACN-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)NN1C(=O)C(=CC=Cc2ccco2)SC1=S
InChIInChI=1S/C15H16N2O3S2/c1-10(2)9-13(18)16-17-14(19)12(22-15(17)21)7-3-5-11-6-4-8-20-11/h3-8,10H,9H2,1-2H3,(H,16,18)
InChIKeyAGNQYVMBEVGLEF-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.11
Rot. Bonds5

About N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide

N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide (PubChem CID 4762551) has the molecular formula C15H16N2O3S2 and a molecular weight of 336.44 g/mol. Its IUPAC name is N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide
PubChem CID4762551
Molecular FormulaC15H16N2O3S2
Molecular Weight336.44 g/mol
Exact Mass336.06
IUPAC NameN-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide
SMILESCC(C)CC(=O)NN1C(=O)C(=CC=Cc2ccco2)SC1=S
InChIInChI=1S/C15H16N2O3S2/c1-10(2)9-13(18)16-17-14(19)12(22-15(17)21)7-3-5-11-6-4-8-20-11/h3-8,10H,9H2,1-2H3,(H,16,18)
InChIKeyAGNQYVMBEVGLEF-UHFFFAOYSA-N
XLogP3.11
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.11
H-Bond Donors ≤ 51
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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Related Compounds

N-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]cyclohexanecarboxamide
CID 6388330
2-chloro-N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 3941373
(2R)-2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylpentanoic acid
CID 34552867
2-bromo-N-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 2048490
N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-nitrobenzamide
CID 3918416
2-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanoic acid
CID 6289793
3-[(5E)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
CID 6378215
(2R)-2-[(5Z)-5-[(E)-3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-hydroxypropanoate
CID 7656566
3-methyl-N-[(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
CID 6388311
6-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoic acid
CID 3723763
5-[3-(furan-2-yl)prop-2-enylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 5051464
3-(furan-2-ylmethyl)-5-[3-(furan-2-yl)prop-2-enylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1318685

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide?
The IUPAC name of N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide (CID 4762551) is N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide.
What is the SMILES notation for N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide?
The canonical SMILES for N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide is CC(C)CC(=O)NN1C(=O)C(=CC=Cc2ccco2)SC1=S.
What is the InChIKey of N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide?
The InChIKey is AGNQYVMBEVGLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3S2/c1-10(2)9-13(18)16-17-14(19)12(22-15(17)21)7-3-5-11-6-4-8-20-11/h3-8,10H,9H2,1-2H3,(H,16,18).
What are the key properties of N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide?
N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide has a molecular weight of 336.44 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-(furan-2-yl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 4762551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).