2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

C17H17ClN2O5S2 — CID 6237118

IUPAC2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17ClN2O5S2/c1-19(13-6-7-27(24,25)10-13)15(21)9-20-16(22)14(26-17(20)23)8-11-2-4-12(18)5-3-11/h2-5,8,13H,6-7,9-10H2,1H3/b14-8-
InChIKeyAGJIQRIKJJYAIX-ZSOIEALJSA-N
MW428.92 g/mol
LogP2.02
Rot. Bonds4

About 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide

2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 6237118) has the molecular formula C17H17ClN2O5S2 and a molecular weight of 428.92 g/mol. Its IUPAC name is 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID6237118
Molecular FormulaC17H17ClN2O5S2
Molecular Weight428.92 g/mol
Exact Mass428.03
IUPAC Name2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H17ClN2O5S2/c1-19(13-6-7-27(24,25)10-13)15(21)9-20-16(22)14(26-17(20)23)8-11-2-4-12(18)5-3-11/h2-5,8,13H,6-7,9-10H2,1H3/b14-8-
InChIKeyAGJIQRIKJJYAIX-ZSOIEALJSA-N
XLogP2.02
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.92
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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-[(5E)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 6389654
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
2-[(5E)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 51664518
2-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylacetamide
CID 51836513
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
2-[5-[(3-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4900793
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-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-methylpropanamide
CID 4870112
N-(1,1-dioxothiolan-3-yl)-2-[5-[(3-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-methylacetamide
CID 4975639
4-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[(3S)-1,1-dioxothiolan-3-yl]-N-methylbutanamide
CID 92949057

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The IUPAC name of 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 6237118) is 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CN(C(=O)CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is AGJIQRIKJJYAIX-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H17ClN2O5S2/c1-19(13-6-7-27(24,25)10-13)15(21)9-20-16(22)14(26-17(20)23)8-11-2-4-12(18)5-3-11/h2-5,8,13H,6-7,9-10H2,1H3/b14-8-.
What are the key properties of 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 428.92 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is sourced from PubChem (CID 6237118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).