2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide

C27H22ClFN2O4S — CID 126385204

About 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide

2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (PubChem CID 126385204) has the molecular formula C27H22ClFN2O4S and a molecular weight of 525.00 g/mol. Its IUPAC name is 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
• PubChem CID: 126385204
• Molecular Formula: C27H22ClFN2O4S
• Molecular Weight: 525.00 g/mol
• Exact Mass: 524.10
• IUPAC Name: 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=O)N(Cc4c(F)cccc4Cl)C3=O)c2)cc1C
• InChI: InChI=1S/C27H22ClFN2O4S/c1-16-9-10-19(11-17(16)2)30-25(32)15-35-20-6-3-5-18(12-20)13-24-26(33)31(27(34)36-24)14-21-22(28)7-4-8-23(21)29/h3-13H,14-15H2,1-2H3,(H,30,32)/b24-13-
• InChIKey: OQRXNTARNUFPDW-CFRMEGHHSA-N
• XLogP: 6.35
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.00
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?

The IUPAC name of 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide (CID 126385204) is 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?

The canonical SMILES for 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is Cc1ccc(NC(=O)COc2cccc(/C=C3\SC(=O)N(Cc4c(F)cccc4Cl)C3=O)c2)cc1C.

What is the InChIKey of 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?

The InChIKey is OQRXNTARNUFPDW-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H22ClFN2O4S/c1-16-9-10-19(11-17(16)2)30-25(32)15-35-20-6-3-5-18(12-20)13-24-26(33)31(27(34)36-24)14-21-22(28)7-4-8-23(21)29/h3-13H,14-15H2,1-2H3,(H,30,32)/b24-13-.

What are the key properties of 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide?

2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide has a molecular weight of 525.00 g/mol, XLogP of 6.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(Z)-[3-[(2-chloro-6-fluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(3,4-dimethylphenyl)acetamide is sourced from PubChem (CID 126385204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).