N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C16H18N2O6S2 — CID 6226748

IUPACN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCN(C(=O)CN1C(=O)S/C(=C\c2ccco2)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O6S2/c1-2-17(11-5-7-26(22,23)10-11)14(19)9-18-15(20)13(25-16(18)21)8-12-4-3-6-24-12/h3-4,6,8,11H,2,5,7,9-10H2,1H3/b13-8-
InChIKeyJVAYCYIDOWHSNO-JYRVWZFOSA-N
MW398.46 g/mol
LogP1.35
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 6226748) has the molecular formula C16H18N2O6S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
PubChem CID6226748
Molecular FormulaC16H18N2O6S2
Molecular Weight398.46 g/mol
Exact Mass398.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
SMILESCCN(C(=O)CN1C(=O)S/C(=C\c2ccco2)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O6S2/c1-2-17(11-5-7-26(22,23)10-11)14(19)9-18-15(20)13(25-16(18)21)8-12-4-3-6-24-12/h3-4,6,8,11H,2,5,7,9-10H2,1H3/b13-8-
InChIKeyJVAYCYIDOWHSNO-JYRVWZFOSA-N
XLogP1.35
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-3-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 4895636
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(2-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 4901517
2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4900793
2-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylacetamide
CID 40986783
N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethyl-2-[(5E)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 40986142
N-(1,1-dioxothiolan-3-yl)-4-[5-(furan-2-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylbutanamide
CID 4898164
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4975149
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[5-[(4-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
CID 4895072
2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 6389654
3-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]-N-ethylpropanamide
CID 51664567
3-ethyl-5-(furan-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 4760530
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 2506452

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 6226748) is N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is CCN(C(=O)CN1C(=O)S/C(=C\c2ccco2)C1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is JVAYCYIDOWHSNO-JYRVWZFOSA-N. The full InChI is InChI=1S/C16H18N2O6S2/c1-2-17(11-5-7-26(22,23)10-11)14(19)9-18-15(20)13(25-16(18)21)8-12-4-3-6-24-12/h3-4,6,8,11H,2,5,7,9-10H2,1H3/b13-8-.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?
N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 398.46 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-N-ethyl-2-[(5Z)-5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 6226748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).