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

About 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

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 (PubChem CID 126206657) has the molecular formula C23H19N3O7S and a molecular weight of 481.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	126206657
Molecular Formula	C23H19N3O7S
Molecular Weight	481.49 g/mol
Exact Mass	481.09
IUPAC Name	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
SMILES	COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)C2=O)ccc1OCC#N
InChI	InChI=1S/C23H19N3O7S/c1-30-18-10-14(2-4-16(18)31-7-6-24)11-20-22(28)26(23(29)34-20)13-21(27)25-15-3-5-17-19(12-15)33-9-8-32-17/h2-5,10-12H,7-9,13H2,1H3,(H,25,27)/b20-11-
InChIKey	LJFXTWFMUVICQP-JAIQZWGSSA-N
XLogP	3.04
TPSA	127.19 Å²
H-Bond Donors	1
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.49
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Related Compounds

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-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCCO4)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-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?

The InChIKey is LJFXTWFMUVICQP-JAIQZWGSSA-N. The full InChI is InChI=1S/C23H19N3O7S/c1-30-18-10-14(2-4-16(18)31-7-6-24)11-20-22(28)26(23(29)34-20)13-21(27)25-15-3-5-17-19(12-15)33-9-8-32-17/h2-5,10-12H,7-9,13H2,1H3,(H,25,27)/b20-11-.

What are the key properties of 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?

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 has a molecular weight of 481.49 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 126206657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).