N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-2,4-difluorobenzamide

C32H24F2N4O5S — CID 18537619

About N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-2,4-difluorobenzamide

N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-2,4-difluorobenzamide (PubChem CID 18537619) has the molecular formula C32H24F2N4O5S and a molecular weight of 614.63 g/mol. Its IUPAC name is N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-2,4-difluorobenzamide.

Molecular Properties

• Compound Name: N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-2,4-difluorobenzamide
• PubChem CID: 18537619
• Molecular Formula: C32H24F2N4O5S
• Molecular Weight: 614.63 g/mol
• Exact Mass: 614.14
• IUPAC Name: N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-2,4-difluorobenzamide
• SMILES: Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(NC(=O)c4ccc(F)cc4F)cc3)cc21
• InChI: InChI=1S/C32H24F2N4O5S/c1-38-27-16-23(43-22-9-5-20(6-10-22)35-30(39)24-12-4-19(33)15-25(24)34)11-13-26(27)36-29(38)17-42-21-7-2-18(3-8-21)14-28-31(40)37-32(41)44-28/h2-13,15-16,28H,14,17H2,1H3,(H,35,39)(H,37,40,41)
• InChIKey: YKCBEIZLLMXLOX-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 111.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.63
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-2,4-difluorobenzamide?

The IUPAC name of N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-2,4-difluorobenzamide (CID 18537619) is N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-2,4-difluorobenzamide.

What is the SMILES notation for N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-2,4-difluorobenzamide?

The canonical SMILES for N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-2,4-difluorobenzamide is Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(NC(=O)c4ccc(F)cc4F)cc3)cc21.

What is the InChIKey of N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-2,4-difluorobenzamide?

The InChIKey is YKCBEIZLLMXLOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N4O5S/c1-38-27-16-23(43-22-9-5-20(6-10-22)35-30(39)24-12-4-19(33)15-25(24)34)11-13-26(27)36-29(38)17-42-21-7-2-18(3-8-21)14-28-31(40)37-32(41)44-28/h2-13,15-16,28H,14,17H2,1H3,(H,35,39)(H,37,40,41).

What are the key properties of N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-2,4-difluorobenzamide?

N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-2,4-difluorobenzamide has a molecular weight of 614.63 g/mol, XLogP of 6.37, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]-2,4-difluorobenzamide is sourced from PubChem (CID 18537619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).