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

C18H20N2O6S2 — CID 6227103

IUPACN-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide
SMILESCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(C)C3CCS(=O)(=O)C3)C2=O)cc1
InChIInChI=1S/C18H20N2O6S2/c1-19(13-7-8-28(24,25)11-13)16(21)10-20-17(22)15(27-18(20)23)9-12-3-5-14(26-2)6-4-12/h3-6,9,13H,7-8,10-11H2,1-2H3/b15-9-
InChIKeyMOHPHPIUJDSMRZ-DHDCSXOGSA-N
MW424.50 g/mol
LogP1.38
Rot. Bonds5

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

N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide (PubChem CID 6227103) has the molecular formula C18H20N2O6S2 and a molecular weight of 424.50 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide
PubChem CID6227103
Molecular FormulaC18H20N2O6S2
Molecular Weight424.50 g/mol
Exact Mass424.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide
SMILESCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(C)C3CCS(=O)(=O)C3)C2=O)cc1
InChIInChI=1S/C18H20N2O6S2/c1-19(13-7-8-28(24,25)11-13)16(21)10-20-17(22)15(27-18(20)23)9-12-3-5-14(26-2)6-4-12/h3-6,9,13H,7-8,10-11H2,1-2H3/b15-9-
InChIKeyMOHPHPIUJDSMRZ-DHDCSXOGSA-N
XLogP1.38
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 51.38
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

(E)-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-(4-methoxyphenyl)acrylamide
CID 6147159
(S)-1-((R)-3-(4-methoxybenzylsulfonyl)-2-amino-3-methylbutanoyl)pyrrolidine-2-carbonitrile
CID 44406234
(5Z)-5-(4-methoxybenzylidene)-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-thioxo-1,3-thiazolidin-4-one
CID 1585497
1-[2-(4-Methoxyphenyl)-4-[oxo(1-pyrrolidinyl)methyl]-3-thiazolidinyl]-1-propanone
CID 4057143
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
(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
N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-[(5Z)-5-(3-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
CID 6227474
(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

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide (CID 6227103) is N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide is COc1ccc(/C=C2\SC(=O)N(CC(=O)N(C)C3CCS(=O)(=O)C3)C2=O)cc1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide?
The InChIKey is MOHPHPIUJDSMRZ-DHDCSXOGSA-N. The full InChI is InChI=1S/C18H20N2O6S2/c1-19(13-7-8-28(24,25)11-13)16(21)10-20-17(22)15(27-18(20)23)9-12-3-5-14(26-2)6-4-12/h3-6,9,13H,7-8,10-11H2,1-2H3/b15-9-.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide?
N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide has a molecular weight of 424.50 g/mol, XLogP of 1.38, 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)-2-[(5Z)-5-[(4-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-methylacetamide is sourced from PubChem (CID 6227103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).