N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

C17H18N2O5S3 — CID 6227428

IUPACN-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccccc1/C=C1\SC(=S)N(CC(=O)NC2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C17H18N2O5S3/c1-24-13-5-3-2-4-11(13)8-14-16(21)19(17(25)26-14)9-15(20)18-12-6-7-27(22,23)10-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,20)/b14-8-
InChIKeyLLVWIRXIVKIQQQ-ZSOIEALJSA-N
MW426.54 g/mol
LogP1.20
Rot. Bonds5

About N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide

N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (PubChem CID 6227428) has the molecular formula C17H18N2O5S3 and a molecular weight of 426.54 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
PubChem CID6227428
Molecular FormulaC17H18N2O5S3
Molecular Weight426.54 g/mol
Exact Mass426.04
IUPAC NameN-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide
SMILESCOc1ccccc1/C=C1\SC(=S)N(CC(=O)NC2CCS(=O)(=O)C2)C1=O
InChIInChI=1S/C17H18N2O5S3/c1-24-13-5-3-2-4-11(13)8-14-16(21)19(17(25)26-14)9-15(20)18-12-6-7-27(22,23)10-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,20)/b14-8-
InChIKeyLLVWIRXIVKIQQQ-ZSOIEALJSA-N
XLogP1.20
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

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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
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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
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N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-[(5Z)-5-(3-methoxybenzylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]propanamide
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CID 6236594
(Z)-N-(1,1-dioxido-2,3-dihydrothiophen-3-yl)-3-(5-(4-methoxybenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)propanamide
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CID 16829968
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

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide (CID 6227428) is N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is COc1ccccc1/C=C1\SC(=S)N(CC(=O)NC2CCS(=O)(=O)C2)C1=O.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
The InChIKey is LLVWIRXIVKIQQQ-ZSOIEALJSA-N. The full InChI is InChI=1S/C17H18N2O5S3/c1-24-13-5-3-2-4-11(13)8-14-16(21)19(17(25)26-14)9-15(20)18-12-6-7-27(22,23)10-12/h2-5,8,12H,6-7,9-10H2,1H3,(H,18,20)/b14-8-.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide?
N-(1,1-dioxothiolan-3-yl)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 426.54 g/mol, XLogP of 1.20, 5 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)-2-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 6227428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).