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

C18H19ClN2O5S2 — CID 6226047

IUPAC2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19ClN2O5S2/c1-2-20(14-7-8-28(25,26)11-14)16(22)10-21-17(23)15(27-18(21)24)9-12-3-5-13(19)6-4-12/h3-6,9,14H,2,7-8,10-11H2,1H3/b15-9-
InChIKeyFUCRXDUEHIXNBT-DHDCSXOGSA-N
MW442.95 g/mol
LogP2.41
Rot. Bonds5

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

2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 6226047) has the molecular formula C18H19ClN2O5S2 and a molecular weight of 442.95 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-ethylacetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID6226047
Molecular FormulaC18H19ClN2O5S2
Molecular Weight442.95 g/mol
Exact Mass442.04
IUPAC Name2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN1C(=O)S/C(=C\c2ccc(Cl)cc2)C1=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C18H19ClN2O5S2/c1-2-20(14-7-8-28(25,26)11-14)16(22)10-21-17(23)15(27-18(21)24)9-12-3-5-13(19)6-4-12/h3-6,9,14H,2,7-8,10-11H2,1H3/b15-9-
InChIKeyFUCRXDUEHIXNBT-DHDCSXOGSA-N
XLogP2.41
TPSA91.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.95
LogP ≤ 52.41
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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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-ethylacetamide?
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-ethylacetamide (CID 6226047) is 2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
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-ethylacetamide?
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-ethylacetamide is CCN(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-ethylacetamide?
The InChIKey is FUCRXDUEHIXNBT-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H19ClN2O5S2/c1-2-20(14-7-8-28(25,26)11-14)16(22)10-21-17(23)15(27-18(21)24)9-12-3-5-13(19)6-4-12/h3-6,9,14H,2,7-8,10-11H2,1H3/b15-9-.
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-ethylacetamide?
2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 442.95 g/mol, XLogP of 2.41, 5 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-ethylacetamide is sourced from PubChem (CID 6226047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).