4-[(Z)-[3-[(2,6-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide

C29H26F2N2O5S — CID 42871416

About 4-[(Z)-[3-[(2,6-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide

4-[(Z)-[3-[(2,6-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide (PubChem CID 42871416) has the molecular formula C29H26F2N2O5S and a molecular weight of 552.60 g/mol. Its IUPAC name is 4-[(Z)-[3-[(2,6-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[(Z)-[3-[(2,6-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
• PubChem CID: 42871416
• Molecular Formula: C29H26F2N2O5S
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.15
• IUPAC Name: 4-[(Z)-[3-[(2,6-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide
• SMILES: COc1ccc(CCN(C)C(=O)c2ccc(/C=C3\SC(=O)N(Cc4c(F)cccc4F)C3=O)cc2)cc1OC
• InChI: InChI=1S/C29H26F2N2O5S/c1-32(14-13-19-9-12-24(37-2)25(15-19)38-3)27(34)20-10-7-18(8-11-20)16-26-28(35)33(29(36)39-26)17-21-22(30)5-4-6-23(21)31/h4-12,15-16H,13-14,17H2,1-3H3/b26-16-
• InChIKey: DEPPZRZRHNDNKH-QQXSKIMKSA-N
• XLogP: 5.53
• TPSA: 76.15 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 4-[(Z)-[3-[(2,6-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide?

The IUPAC name of 4-[(Z)-[3-[(2,6-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide (CID 42871416) is 4-[(Z)-[3-[(2,6-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide.

What is the SMILES notation for 4-[(Z)-[3-[(2,6-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide?

The canonical SMILES for 4-[(Z)-[3-[(2,6-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide is COc1ccc(CCN(C)C(=O)c2ccc(/C=C3\SC(=O)N(Cc4c(F)cccc4F)C3=O)cc2)cc1OC.

What is the InChIKey of 4-[(Z)-[3-[(2,6-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide?

The InChIKey is DEPPZRZRHNDNKH-QQXSKIMKSA-N. The full InChI is InChI=1S/C29H26F2N2O5S/c1-32(14-13-19-9-12-24(37-2)25(15-19)38-3)27(34)20-10-7-18(8-11-20)16-26-28(35)33(29(36)39-26)17-21-22(30)5-4-6-23(21)31/h4-12,15-16H,13-14,17H2,1-3H3/b26-16-.

What are the key properties of 4-[(Z)-[3-[(2,6-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide?

4-[(Z)-[3-[(2,6-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide has a molecular weight of 552.60 g/mol, XLogP of 5.53, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-[3-[(2,6-difluorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylbenzamide is sourced from PubChem (CID 42871416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).