2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide

About 2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide

2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide (PubChem CID 126183436) has the molecular formula C31H31N3O6S and a molecular weight of 573.67 g/mol. Its IUPAC name is 2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide.

Molecular Properties

Compound Name	2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide
PubChem CID	126183436
Molecular Formula	C31H31N3O6S
Molecular Weight	573.67 g/mol
Exact Mass	573.19
IUPAC Name	2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide
SMILES	COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1
InChI	InChI=1S/C31H31N3O6S/c1-18-6-10-24(21(4)12-18)33-28(35)16-34-30(37)27(41-31(34)38)15-22-8-11-25(26(14-22)39-5)40-17-29(36)32-23-9-7-19(2)20(3)13-23/h6-15H,16-17H2,1-5H3,(H,32,36)(H,33,35)/b27-15+
InChIKey	CMORHZCUCAMPNN-JFLMPSFJSA-N
XLogP	5.62
TPSA	114.04 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	9
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide (CID 126183436) is 2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide is COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(C)cc3C)C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1.

What is the InChIKey of 2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide?

The InChIKey is CMORHZCUCAMPNN-JFLMPSFJSA-N. The full InChI is InChI=1S/C31H31N3O6S/c1-18-6-10-24(21(4)12-18)33-28(35)16-34-30(37)27(41-31(34)38)15-22-8-11-25(26(14-22)39-5)40-17-29(36)32-23-9-7-19(2)20(3)13-23/h6-15H,16-17H2,1-5H3,(H,32,36)(H,33,35)/b27-15+.

What are the key properties of 2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide?

2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide has a molecular weight of 573.67 g/mol, XLogP of 5.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5E)-5-[[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]-N-(2,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126183436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).