3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;5-[[4-[[1-methyl-6-[3-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione

C56H58N8O8S2 — CID 144678944

About 3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;5-[[4-[[1-methyl-6-[3-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione

3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;5-[[4-[[1-methyl-6-[3-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione (PubChem CID 144678944) has the molecular formula C56H58N8O8S2 and a molecular weight of 1035.26 g/mol. Its IUPAC name is 3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;5-[[4-[[1-methyl-6-[3-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;5-[[4-[[1-methyl-6-[3-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione
• PubChem CID: 144678944
• Molecular Formula: C56H58N8O8S2
• Molecular Weight: 1035.26 g/mol
• Exact Mass: 1034.38
• IUPAC Name: 3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;5-[[4-[[1-methyl-6-[3-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione
• SMILES: CC(C)Nc1cccc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)c1.Cc1ccc(OCc2nc3ccc(Oc4cccc(NC(C)C)c4)cc3n2C)cc1.O=C1CSC(=O)N1
• InChI: InChI=1S/C28H28N4O4S.C25H27N3O2.C3H3NO2S/c1-17(2)29-19-5-4-6-21(14-19)36-22-11-12-23-24(15-22)32(3)26(30-23)16-35-20-9-7-18(8-10-20)13-25-27(33)31-28(34)37-25;1-17(2)26-19-6-5-7-21(14-19)30-22-12-13-23-24(15-22)28(4)25(27-23)16-29-20-10-8-18(3)9-11-20;5-2-1-7-3(6)4-2/h4-12,14-15,17,25,29H,13,16H2,1-3H3,(H,31,33,34);5-15,17,26H,16H2,1-4H3;1H2,(H,4,5,6)
• InChIKey: WXBFKFXIAUYTKI-UHFFFAOYSA-N
• XLogP: 11.70
• TPSA: 188.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.26
LogP ≤ 5	11.70
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;5-[[4-[[1-methyl-6-[3-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;5-[[4-[[1-methyl-6-[3-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione (CID 144678944) is 3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;5-[[4-[[1-methyl-6-[3-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;5-[[4-[[1-methyl-6-[3-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;5-[[4-[[1-methyl-6-[3-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione is CC(C)Nc1cccc(Oc2ccc3nc(COc4ccc(CC5SC(=O)NC5=O)cc4)n(C)c3c2)c1.Cc1ccc(OCc2nc3ccc(Oc4cccc(NC(C)C)c4)cc3n2C)cc1.O=C1CSC(=O)N1.

What is the InChIKey of 3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;5-[[4-[[1-methyl-6-[3-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione?

The InChIKey is WXBFKFXIAUYTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O4S.C25H27N3O2.C3H3NO2S/c1-17(2)29-19-5-4-6-21(14-19)36-22-11-12-23-24(15-22)32(3)26(30-23)16-35-20-9-7-18(8-10-20)13-25-27(33)31-28(34)37-25;1-17(2)26-19-6-5-7-21(14-19)30-22-12-13-23-24(15-22)28(4)25(27-23)16-29-20-10-8-18(3)9-11-20;5-2-1-7-3(6)4-2/h4-12,14-15,17,25,29H,13,16H2,1-3H3,(H,31,33,34);5-15,17,26H,16H2,1-4H3;1H2,(H,4,5,6).

What are the key properties of 3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;5-[[4-[[1-methyl-6-[3-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione?

3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;5-[[4-[[1-methyl-6-[3-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione has a molecular weight of 1035.26 g/mol, XLogP of 11.70, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-2-[(4-methylphenoxy)methyl]benzimidazol-5-yl]oxy-N-propan-2-ylaniline;5-[[4-[[1-methyl-6-[3-(propan-2-ylamino)phenoxy]benzimidazol-2-yl]methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione;1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 144678944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).