2-[4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-propan-2-ylphenyl)acetamide

C27H29N3O6S — CID 124665716

About 2-[4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-propan-2-ylphenyl)acetamide

2-[4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-propan-2-ylphenyl)acetamide (PubChem CID 124665716) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-propan-2-ylphenyl)acetamide
• PubChem CID: 124665716
• Molecular Formula: C27H29N3O6S
• Molecular Weight: 523.61 g/mol
• Exact Mass: 523.18
• IUPAC Name: 2-[4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1ccccc1NC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1
• InChI: InChI=1S/C27H29N3O6S/c1-18(2)21-5-3-4-6-22(21)28-24(31)17-36-20-9-7-19(8-10-20)15-23-26(33)30(27(34)37-23)16-25(32)29-11-13-35-14-12-29/h3-10,15,18H,11-14,16-17H2,1-2H3,(H,28,31)/b23-15+
• InChIKey: KAYBVWKHXAEUGN-HZHRSRAPSA-N
• XLogP: 3.72
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.61
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-propan-2-ylphenyl)acetamide (CID 124665716) is 2-[4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-propan-2-ylphenyl)acetamide is CC(C)c1ccccc1NC(=O)COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc1.

What is the InChIKey of 2-[4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-propan-2-ylphenyl)acetamide?

The InChIKey is KAYBVWKHXAEUGN-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-18(2)21-5-3-4-6-22(21)28-24(31)17-36-20-9-7-19(8-10-20)15-23-26(33)30(27(34)37-23)16-25(32)29-11-13-35-14-12-29/h3-10,15,18H,11-14,16-17H2,1-2H3,(H,28,31)/b23-15+.

What are the key properties of 2-[4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-propan-2-ylphenyl)acetamide?

2-[4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-propan-2-ylphenyl)acetamide has a molecular weight of 523.61 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[3-(2-morpholin-4-yl-2-oxoethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(2-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 124665716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).