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

C21H17N3O5S — CID 6295298

IUPAC2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
SMILESCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCC#N
InChIInChI=1S/C21H17N3O5S/c1-28-17-11-14(7-8-16(17)29-10-9-22)12-18-20(26)24(21(27)30-18)13-19(25)23-15-5-3-2-4-6-15/h2-8,11-12H,10,13H2,1H3,(H,23,25)/b18-12-
InChIKeyNHFFUFQMXDUGMS-PDGQHHTCSA-N
MW423.45 g/mol
LogP3.27
Rot. Bonds7

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

2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide (PubChem CID 6295298) has the molecular formula C21H17N3O5S and a molecular weight of 423.45 g/mol. Its IUPAC name is 2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
PubChem CID6295298
Molecular FormulaC21H17N3O5S
Molecular Weight423.45 g/mol
Exact Mass423.09
IUPAC Name2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide
SMILESCOc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCC#N
InChIInChI=1S/C21H17N3O5S/c1-28-17-11-14(7-8-16(17)29-10-9-22)12-18-20(26)24(21(27)30-18)13-19(25)23-15-5-3-2-4-6-15/h2-8,11-12H,10,13H2,1H3,(H,23,25)/b18-12-
InChIKeyNHFFUFQMXDUGMS-PDGQHHTCSA-N
XLogP3.27
TPSA108.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.27
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

2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2-fluorophenyl)acetamide
CID 4544603
2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 126206657
2-[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3,5-dimethylphenyl)acetamide
CID 126280373
2-[5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-difluorophenyl)acetamide
CID 5097355
2-[(5E)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-fluorophenyl)acetamide
CID 126247561
2-[4-[(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 2912391
2-[4-[(E)-(2,4-dioxo-3-prop-2-ynyl-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]-N-phenylacetamide
CID 1329908
2-[2-methoxy-4-[[3-[2-(4-methylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
CID 1322530
2-[4-[(Z)-[3-(3-anilino-3-oxopropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 6198791
2-[(5E)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-methylphenyl)acetamide
CID 126163876
methyl 2-[4-[(E)-[3-(2-anilino-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-ethoxyphenoxy]acetate
CID 124664870
2-[(5Z)-5-[[4-(2-anilino-2-oxoethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(3-chloro-4-fluorophenyl)acetamide
CID 126232659

Frequently Asked Questions

What is the IUPAC name of 2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide?
The IUPAC name of 2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide (CID 6295298) is 2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide?
The canonical SMILES for 2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide is COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccccc3)C2=O)ccc1OCC#N.
What is the InChIKey of 2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide?
The InChIKey is NHFFUFQMXDUGMS-PDGQHHTCSA-N. The full InChI is InChI=1S/C21H17N3O5S/c1-28-17-11-14(7-8-16(17)29-10-9-22)12-18-20(26)24(21(27)30-18)13-19(25)23-15-5-3-2-4-6-15/h2-8,11-12H,10,13H2,1H3,(H,23,25)/b18-12-.
What are the key properties of 2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide?
2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide has a molecular weight of 423.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[4-(cyanomethoxy)-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-phenylacetamide is sourced from PubChem (CID 6295298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).