N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

C24H22N6O5S — CID 18773060

About N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide

N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (PubChem CID 18773060) has the molecular formula C24H22N6O5S and a molecular weight of 506.54 g/mol. Its IUPAC name is N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• PubChem CID: 18773060
• Molecular Formula: C24H22N6O5S
• Molecular Weight: 506.54 g/mol
• Exact Mass: 506.14
• IUPAC Name: N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide
• SMILES: Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)Nc4ccc5c(c4)n(C)c(=O)n5C)C3=O)ccc21
• InChI: InChI=1S/C24H22N6O5S/c1-26-15-7-5-13(9-17(15)28(3)22(26)33)10-19-21(32)30(24(35)36-19)12-20(31)25-14-6-8-16-18(11-14)29(4)23(34)27(16)2/h5-11H,12H2,1-4H3,(H,25,31)/b19-10+
• InChIKey: ZUMNFKLQONQOQV-VXLYETTFSA-N
• XLogP: 1.74
• TPSA: 120.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.54
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The IUPAC name of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide (CID 18773060) is N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide.

What is the SMILES notation for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The canonical SMILES for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is Cn1c(=O)n(C)c2cc(/C=C3/SC(=O)N(CC(=O)Nc4ccc5c(c4)n(C)c(=O)n5C)C3=O)ccc21.

What is the InChIKey of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

The InChIKey is ZUMNFKLQONQOQV-VXLYETTFSA-N. The full InChI is InChI=1S/C24H22N6O5S/c1-26-15-7-5-13(9-17(15)28(3)22(26)33)10-19-21(32)30(24(35)36-19)12-20(31)25-14-6-8-16-18(11-14)29(4)23(34)27(16)2/h5-11H,12H2,1-4H3,(H,25,31)/b19-10+.

What are the key properties of N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide?

N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide has a molecular weight of 506.54 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-2-[(5E)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetamide is sourced from PubChem (CID 18773060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).