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

C33H26N6O5S — CID 18537568

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

1-(3-cyanophenyl)-3-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea (PubChem CID 18537568) has the molecular formula C33H26N6O5S and a molecular weight of 618.68 g/mol. Its IUPAC name is 1-(3-cyanophenyl)-3-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(3-cyanophenyl)-3-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea
• PubChem CID: 18537568
• Molecular Formula: C33H26N6O5S
• Molecular Weight: 618.68 g/mol
• Exact Mass: 618.17
• IUPAC Name: 1-(3-cyanophenyl)-3-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea
• SMILES: Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3cccc(NC(=O)Nc4cccc(C#N)c4)c3)cc21
• InChI: InChI=1S/C33H26N6O5S/c1-39-28-17-26(44-25-7-3-6-23(16-25)36-32(41)35-22-5-2-4-21(14-22)18-34)12-13-27(28)37-30(39)19-43-24-10-8-20(9-11-24)15-29-31(40)38-33(42)45-29/h2-14,16-17,29H,15,19H2,1H3,(H2,35,36,41)(H,38,40,42)
• InChIKey: GNBSYVFUQQSPNR-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 147.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.68
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	3
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 1-(3-cyanophenyl)-3-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea?

The IUPAC name of 1-(3-cyanophenyl)-3-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea (CID 18537568) is 1-(3-cyanophenyl)-3-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea.

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

The canonical SMILES for 1-(3-cyanophenyl)-3-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea is Cn1c(COc2ccc(CC3SC(=O)NC3=O)cc2)nc2ccc(Oc3cccc(NC(=O)Nc4cccc(C#N)c4)c3)cc21.

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

The InChIKey is GNBSYVFUQQSPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N6O5S/c1-39-28-17-26(44-25-7-3-6-23(16-25)36-32(41)35-22-5-2-4-21(14-22)18-34)12-13-27(28)37-30(39)19-43-24-10-8-20(9-11-24)15-29-31(40)38-33(42)45-29/h2-14,16-17,29H,15,19H2,1H3,(H2,35,36,41)(H,38,40,42).

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

1-(3-cyanophenyl)-3-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea has a molecular weight of 618.68 g/mol, XLogP of 6.35, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-cyanophenyl)-3-[3-[2-[[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]methyl]-3-methylbenzimidazol-5-yl]oxyphenyl]urea is sourced from PubChem (CID 18537568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).