3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(furan-2-ylmethyl)propanamide

C13H16N2O3S2 — CID 17033680

IUPAC3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(furan-2-ylmethyl)propanamide
SMILESCCC1SC(=S)N(CCC(=O)NCc2ccco2)C1=O
InChIInChI=1S/C13H16N2O3S2/c1-2-10-12(17)15(13(19)20-10)6-5-11(16)14-8-9-4-3-7-18-9/h3-4,7,10H,2,5-6,8H2,1H3,(H,14,16)
InChIKeyFGSSQFSRYYEQMX-UHFFFAOYSA-N
MW312.42 g/mol
LogP1.92
Rot. Bonds6

About 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(furan-2-ylmethyl)propanamide

3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(furan-2-ylmethyl)propanamide (PubChem CID 17033680) has the molecular formula C13H16N2O3S2 and a molecular weight of 312.42 g/mol. Its IUPAC name is 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(furan-2-ylmethyl)propanamide.

Molecular Properties

Compound Name3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(furan-2-ylmethyl)propanamide
PubChem CID17033680
Molecular FormulaC13H16N2O3S2
Molecular Weight312.42 g/mol
Exact Mass312.06
IUPAC Name3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(furan-2-ylmethyl)propanamide
SMILESCCC1SC(=S)N(CCC(=O)NCc2ccco2)C1=O
InChIInChI=1S/C13H16N2O3S2/c1-2-10-12(17)15(13(19)20-10)6-5-11(16)14-8-9-4-3-7-18-9/h3-4,7,10H,2,5-6,8H2,1H3,(H,14,16)
InChIKeyFGSSQFSRYYEQMX-UHFFFAOYSA-N
XLogP1.92
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(furan-2-ylmethyl)-2-(5-methyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetamide
CID 17033509
3-(azepan-1-yl)-N-(furan-2-ylmethyl)propanamide
CID 109018473
N-(furan-2-ylmethyl)-3-piperidin-1-ylpropanamide
CID 110688280
3-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-(furan-2-ylmethyl)propanamide
CID 4695006
N'-(furan-2-ylmethyl)-N-propylbutanediamide
CID 4024516
3-(3-ethyl-2-oxobenzimidazol-1-yl)-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]propanamide
CID 18119091
N-(furan-2-ylmethyl)-3-hydroxypropanamide
CID 82111306
N-butyl-N'-(furan-2-ylmethyl)butanediamide
CID 3970511
N-(furan-2-ylmethyl)-3-[5-methyl-2-(3-methylphenyl)-4-oxo-1,3-thiazolidin-3-yl]propanamide
CID 42814404
6-(1,3-dioxoisoindol-2-yl)-N-(furan-2-ylmethyl)hexanamide
CID 647827
11-(1,3-dioxoisoindol-2-yl)-N-(furan-2-ylmethyl)undecanamide
CID 8796994
4-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(4-fluorophenyl)butanamide
CID 17033891

Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(furan-2-ylmethyl)propanamide?
The IUPAC name of 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(furan-2-ylmethyl)propanamide (CID 17033680) is 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(furan-2-ylmethyl)propanamide.
What is the SMILES notation for 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(furan-2-ylmethyl)propanamide?
The canonical SMILES for 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(furan-2-ylmethyl)propanamide is CCC1SC(=S)N(CCC(=O)NCc2ccco2)C1=O.
What is the InChIKey of 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(furan-2-ylmethyl)propanamide?
The InChIKey is FGSSQFSRYYEQMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S2/c1-2-10-12(17)15(13(19)20-10)6-5-11(16)14-8-9-4-3-7-18-9/h3-4,7,10H,2,5-6,8H2,1H3,(H,14,16).
What are the key properties of 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(furan-2-ylmethyl)propanamide?
3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(furan-2-ylmethyl)propanamide has a molecular weight of 312.42 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)-N-(furan-2-ylmethyl)propanamide is sourced from PubChem (CID 17033680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).