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

C18H20N2O6S2 — CID 6227474

IUPACN-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1cccc(/C=C2\SC(=O)N(CCC(=O)NC3CCS(=O)(=O)C3)C2=O)c1
InChIInChI=1S/C18H20N2O6S2/c1-26-14-4-2-3-12(9-14)10-15-17(22)20(18(23)27-15)7-5-16(21)19-13-6-8-28(24,25)11-13/h2-4,9-10,13H,5-8,11H2,1H3,(H,19,21)/b15-10-
InChIKeyLWIRVOQTXUFXPY-GDNBJRDFSA-N
MW424.50 g/mol
LogP1.42
Rot. Bonds6

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

N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (PubChem CID 6227474) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
PubChem CID6227474
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
SMILESCOc1cccc(/C=C2\SC(=O)N(CCC(=O)NC3CCS(=O)(=O)C3)C2=O)c1
InChIInChI=1S/C18H20N2O6S2/c1-26-14-4-2-3-12(9-14)10-15-17(22)20(18(23)27-15)7-5-16(21)19-13-6-8-28(24,25)11-13/h2-4,9-10,13H,5-8,11H2,1H3,(H,19,21)/b15-10-
InChIKeyLWIRVOQTXUFXPY-GDNBJRDFSA-N
XLogP1.42
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.42
H-Bond Donors ≤ 51
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

(E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-methoxyphenyl)acrylamide
CID 6147159
(E)-2-cyano-N-(1,1-dioxothiolan-3-yl)-3-(3-methoxyphenyl)prop-2-enamide
CID 6040221
N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-2-[(5Z)-5-(3-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 6222244
(Z)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(5-(4-methoxybenzylidene)-2,4-dioxothiazolidin-3-yl)propanamide
CID 6226350
N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-3-[(5Z)-5-(3-methoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]propanamide
CID 6226673
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-[(5Z)-5-(4-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide
CID 6227103
(Z)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-(5-(4-methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetamide
CID 6227304
N-(1,1-dioxidotetrahydrothiophen-3-yl)-2-[(5Z)-5-(2-methoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetamide
CID 6227428
(Z)-N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-2-(5-(4-methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)acetamide
CID 6236594
(Z)-N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-3-(5-(4-methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanamide
CID 6237751
N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-2-[(5E)-5-(3-methoxybenzylidene)-4-oxo-2-thioxo-1,3-thiazolidin-3-yl]acetamide
CID 17578568
N-(1,1-dioxidotetrahydrothiophen-3-yl)-N-ethyl-2-[(5Z)-5-(3-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
CID 17578843

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide (CID 6227474) is N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is COc1cccc(/C=C2\SC(=O)N(CCC(=O)NC3CCS(=O)(=O)C3)C2=O)c1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
The InChIKey is LWIRVOQTXUFXPY-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c1-26-14-4-2-3-12(9-14)10-15-17(22)20(18(23)27-15)7-5-16(21)19-13-6-8-28(24,25)11-13/h2-4,9-10,13H,5-8,11H2,1H3,(H,19,21)/b15-10-.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide?
N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 424.50 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-3-[(5Z)-5-[(3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 6227474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).