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

C16H18N2O6S2 — CID 4895636

IUPACN-(1,1-dioxothiolan-3-yl)-3-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide
SMILESCN(C(=O)CCN1C(=O)SC(=Cc2ccco2)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O6S2/c1-17(11-5-8-26(22,23)10-11)14(19)4-6-18-15(20)13(25-16(18)21)9-12-3-2-7-24-12/h2-3,7,9,11H,4-6,8,10H2,1H3
InChIKeyPIPWAEPNMQMUQK-UHFFFAOYSA-N
MW398.46 g/mol
LogP1.35
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-3-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide (PubChem CID 4895636) has the molecular formula C16H18N2O6S2 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide
PubChem CID4895636
Molecular FormulaC16H18N2O6S2
Molecular Weight398.46 g/mol
Exact Mass398.06
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide
SMILESCN(C(=O)CCN1C(=O)SC(=Cc2ccco2)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O6S2/c1-17(11-5-8-26(22,23)10-11)14(19)4-6-18-15(20)13(25-16(18)21)9-12-3-2-7-24-12/h2-3,7,9,11H,4-6,8,10H2,1H3
InChIKeyPIPWAEPNMQMUQK-UHFFFAOYSA-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'}

Analyze N-(1,1-dioxothiolan-3-yl)-3-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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)-3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 4870112
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
N-[(3S)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 41067744
2-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 6389654
N-[(3R)-1,1-dioxothiolan-3-yl]-3-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 41008212
2-[(5Z)-5-[(2-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 40986280
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 6237118
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[(5Z)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide
CID 41029346
4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbutanamide
CID 92949057
2-[2,4-dioxo-5-[(4-propan-2-ylphenyl)methylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 4900383
4-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoic acid
CID 5088414

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide (CID 4895636) is N-(1,1-dioxothiolan-3-yl)-3-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide is CN(C(=O)CCN1C(=O)SC(=Cc2ccco2)C1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide?
The InChIKey is PIPWAEPNMQMUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S2/c1-17(11-5-8-26(22,23)10-11)14(19)4-6-18-15(20)13(25-16(18)21)9-12-3-2-7-24-12/h2-3,7,9,11H,4-6,8,10H2,1H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide?
N-(1,1-dioxothiolan-3-yl)-3-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide 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)-3-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide is sourced from PubChem (CID 4895636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).