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

C16H18N2O5S3 — CID 4870112

IUPACN-(1,1-dioxothiolan-3-yl)-3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide
SMILESCN(C(=O)CCN1C(=O)SC(=Cc2cccs2)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O5S3/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
InChIKeyJXXVOXTXZFUIES-UHFFFAOYSA-N
MW414.53 g/mol
LogP1.82
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide (PubChem CID 4870112) has the molecular formula C16H18N2O5S3 and a molecular weight of 414.53 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide
PubChem CID4870112
Molecular FormulaC16H18N2O5S3
Molecular Weight414.53 g/mol
Exact Mass414.04
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide
SMILESCN(C(=O)CCN1C(=O)SC(=Cc2cccs2)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C16H18N2O5S3/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
InChIKeyJXXVOXTXZFUIES-UHFFFAOYSA-N
XLogP1.82
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 51.82
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-[(3S)-1,1-dioxothiolan-3-yl]-3-[(5E)-5-[(3-fluorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 41067744
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-3-[4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanamide
CID 4969887
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
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
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
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 6237118
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
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 41029054

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide (CID 4870112) is N-(1,1-dioxothiolan-3-yl)-3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide is CN(C(=O)CCN1C(=O)SC(=Cc2cccs2)C1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide?
The InChIKey is JXXVOXTXZFUIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S3/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-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide?
N-(1,1-dioxothiolan-3-yl)-3-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide has a molecular weight of 414.53 g/mol, XLogP of 1.82, 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-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide is sourced from PubChem (CID 4870112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).