(2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C25H25N5O5S — CID 21208645

About (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 21208645) has the molecular formula C25H25N5O5S and a molecular weight of 507.57 g/mol. Its IUPAC name is (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 21208645
• Molecular Formula: C25H25N5O5S
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.16
• IUPAC Name: (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: Cc1cccc2c1nc1s/c(=C/c3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOCC3)c(=O)n12
• InChI: InChI=1S/C25H25N5O5S/c1-16-3-2-4-18-23(16)26-25-29(18)24(31)22(36-25)14-17-13-21(30(32)33)20(28-7-11-35-12-8-28)15-19(17)27-5-9-34-10-6-27/h2-4,13-15H,5-12H2,1H3/b22-14+
• InChIKey: MEEHWPAQTXQMID-HYARGMPZSA-N
• XLogP: 2.35
• TPSA: 102.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 21208645) is (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

What is the SMILES notation for (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cccc2c1nc1s/c(=C/c3cc([N+](=O)[O-])c(N4CCOCC4)cc3N3CCOCC3)c(=O)n12.

What is the InChIKey of (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is MEEHWPAQTXQMID-HYARGMPZSA-N. The full InChI is InChI=1S/C25H25N5O5S/c1-16-3-2-4-18-23(16)26-25-29(18)24(31)22(36-25)14-17-13-21(30(32)33)20(28-7-11-35-12-8-28)15-19(17)27-5-9-34-10-6-27/h2-4,13-15H,5-12H2,1H3/b22-14+.

What are the key properties of (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

(2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 507.57 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-5-methyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 21208645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).