2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide

C18H18N2O5S2 — CID 6225627

IUPAC2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H18N2O5S2/c21-16(19-14-9-10-27(24,25)12-14)11-20-17(22)15(26-18(20)23)8-4-7-13-5-2-1-3-6-13/h1-8,14H,9-12H2,(H,19,21)/b7-4+,15-8-
InChIKeyQXGADXAJVJHBSR-GVEAZFNLSA-N
MW406.49 g/mol
LogP1.58
Rot. Bonds5

About 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide

2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide (PubChem CID 6225627) has the molecular formula C18H18N2O5S2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide.

Molecular Properties

Compound Name2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
PubChem CID6225627
Molecular FormulaC18H18N2O5S2
Molecular Weight406.49 g/mol
Exact Mass406.07
IUPAC Name2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide
SMILESO=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)NC1CCS(=O)(=O)C1
InChIInChI=1S/C18H18N2O5S2/c21-16(19-14-9-10-27(24,25)12-14)11-20-17(22)15(26-18(20)23)8-4-7-13-5-2-1-3-6-13/h1-8,14H,9-12H2,(H,19,21)/b7-4+,15-8-
InChIKeyQXGADXAJVJHBSR-GVEAZFNLSA-N
XLogP1.58
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 51.58
H-Bond Donors ≤ 51
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

(2E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-methylphenyl)prop-2-enamide
CID 5344310
(5Z)-5-benzylidene-3-(1,1-dioxidotetrahydrothiophen-3-yl)-2-thioxo-1,3-thiazolidin-4-one
CID 5372044
N-[2-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-(4-methylphenyl)sulfonylpropanamide
CID 2430168
N-(1,1-dioxidotetrahydro-3-thienyl)-3-phenylacrylamide
CID 5730440
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)propanamide
CID 6226046
2-[(5Z)-5-(4-chlorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethylacetamide
CID 6226047
2-[(5Z)-5-benzylidene-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethylacetamide
CID 6226332
N-(1,1-dioxidotetrahydrothiophen-3-yl)-4-[(5Z)-5-(4-fluorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]butanamide
CID 6226614
N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-(2-fluorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6226757
3-[(5Z)-5-benzylidene-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 6227100
2-[(5Z)-5-(2-chlorobenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)acetamide
CID 6236523
2-[(5Z)-5-(3-chlorobenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)acetamide
CID 6236655

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The IUPAC name of 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide (CID 6225627) is 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide.
What is the SMILES notation for 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The canonical SMILES for 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide is O=C(CN1C(=O)S/C(=C\C=C\c2ccccc2)C1=O)NC1CCS(=O)(=O)C1.
What is the InChIKey of 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
The InChIKey is QXGADXAJVJHBSR-GVEAZFNLSA-N. The full InChI is InChI=1S/C18H18N2O5S2/c21-16(19-14-9-10-27(24,25)12-14)11-20-17(22)15(26-18(20)23)8-4-7-13-5-2-1-3-6-13/h1-8,14H,9-12H2,(H,19,21)/b7-4+,15-8-.
What are the key properties of 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide?
2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide has a molecular weight of 406.49 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]-N-(1,1-dioxothiolan-3-yl)acetamide is sourced from PubChem (CID 6225627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).