N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide

C34H32N2O5S — CID 10393435

About N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide

N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide (PubChem CID 10393435) has the molecular formula C34H32N2O5S and a molecular weight of 580.71 g/mol. Its IUPAC name is N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide
• PubChem CID: 10393435
• Molecular Formula: C34H32N2O5S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.20
• IUPAC Name: N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide
• SMILES: COCCOc1ccc(-c2ccc(C(=O)N(C)Cc3cccc(-c4ccc(CC5SC(=O)NC5=O)cc4)c3)cc2)cc1
• InChI: InChI=1S/C34H32N2O5S/c1-36(33(38)28-12-10-25(11-13-28)26-14-16-30(17-15-26)41-19-18-40-2)22-24-4-3-5-29(20-24)27-8-6-23(7-9-27)21-31-32(37)35-34(39)42-31/h3-17,20,31H,18-19,21-22H2,1-2H3,(H,35,37,39)
• InChIKey: WIWKPYQXSXDYSU-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide?

The IUPAC name of N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide (CID 10393435) is N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide.

What is the SMILES notation for N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide?

The canonical SMILES for N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide is COCCOc1ccc(-c2ccc(C(=O)N(C)Cc3cccc(-c4ccc(CC5SC(=O)NC5=O)cc4)c3)cc2)cc1.

What is the InChIKey of N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide?

The InChIKey is WIWKPYQXSXDYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N2O5S/c1-36(33(38)28-12-10-25(11-13-28)26-14-16-30(17-15-26)41-19-18-40-2)22-24-4-3-5-29(20-24)27-8-6-23(7-9-27)21-31-32(37)35-34(39)42-31/h3-17,20,31H,18-19,21-22H2,1-2H3,(H,35,37,39).

What are the key properties of N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide?

N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide has a molecular weight of 580.71 g/mol, XLogP of 6.21, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-4-[4-(2-methoxyethoxy)phenyl]-N-methylbenzamide is sourced from PubChem (CID 10393435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).