2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

C27H28ClN3O6S — CID 126383620

About 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide

2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (PubChem CID 126383620) has the molecular formula C27H28ClN3O6S and a molecular weight of 558.06 g/mol. Its IUPAC name is 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• PubChem CID: 126383620
• Molecular Formula: C27H28ClN3O6S
• Molecular Weight: 558.06 g/mol
• Exact Mass: 557.14
• IUPAC Name: 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1
• InChI: InChI=1S/C27H28ClN3O6S/c1-17-6-8-19(9-7-17)29-23(32)16-37-25-20(28)12-18(13-21(25)36-2)14-22-26(34)31(27(35)38-22)15-24(33)30-10-4-3-5-11-30/h6-9,12-14H,3-5,10-11,15-16H2,1-2H3,(H,29,32)/b22-14-
• InChIKey: UPFVIQXDVDAVKP-HMAPJEAMSA-N
• XLogP: 4.72
• TPSA: 105.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.06
LogP ≤ 5	4.72
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-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide (CID 126383620) is 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc(Cl)c1OCC(=O)Nc1ccc(C)cc1.

What is the InChIKey of 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

The InChIKey is UPFVIQXDVDAVKP-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H28ClN3O6S/c1-17-6-8-19(9-7-17)29-23(32)16-37-25-20(28)12-18(13-21(25)36-2)14-22-26(34)31(27(35)38-22)15-24(33)30-10-4-3-5-11-30/h6-9,12-14H,3-5,10-11,15-16H2,1-2H3,(H,29,32)/b22-14-.

What are the key properties of 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide?

2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide has a molecular weight of 558.06 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-4-[(Z)-[2,4-dioxo-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-thiazolidin-5-ylidene]methyl]-6-methoxyphenoxy]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 126383620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).