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

C26H24N4O6S2 — CID 18537565

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

N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]methanesulfonamide (PubChem CID 18537565) has the molecular formula C26H24N4O6S2 and a molecular weight of 552.63 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]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]methanesulfonamide
• PubChem CID: 18537565
• Molecular Formula: C26H24N4O6S2
• Molecular Weight: 552.63 g/mol
• Exact Mass: 552.11
• IUPAC Name: N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]methanesulfonamide
• SMILES: Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(NS(C)(=O)=O)cc3)cc21
• InChI: InChI=1S/C26H24N4O6S2/c1-30-22-14-20(36-19-9-5-17(6-10-19)29-38(2,33)34)11-12-21(22)27-24(30)15-35-18-7-3-16(4-8-18)13-23-25(31)28-26(32)37-23/h3-12,14,23,29H,13,15H2,1-2H3,(H,28,31,32)
• InChIKey: REPMYONBPYQSHL-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 128.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.63
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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]methanesulfonamide?

The IUPAC name of N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]methanesulfonamide (CID 18537565) is N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]methanesulfonamide.

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]methanesulfonamide?

The canonical SMILES for N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]methanesulfonamide is Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3ccc(NS(C)(=O)=O)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]methanesulfonamide?

The InChIKey is REPMYONBPYQSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6S2/c1-30-22-14-20(36-19-9-5-17(6-10-19)29-38(2,33)34)11-12-21(22)27-24(30)15-35-18-7-3-16(4-8-18)13-23-25(31)28-26(32)37-23/h3-12,14,23,29H,13,15H2,1-2H3,(H,28,31,32).

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]methanesulfonamide?

N-[4-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]methanesulfonamide has a molecular weight of 552.63 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 9 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]methanesulfonamide is sourced from PubChem (CID 18537565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).