(2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

C26H27N5O5S — CID 5287097

About (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one

(2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (PubChem CID 5287097) has the molecular formula C26H27N5O5S and a molecular weight of 521.60 g/mol. Its IUPAC name is (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one.

Molecular Properties

• Compound Name: (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• PubChem CID: 5287097
• Molecular Formula: C26H27N5O5S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.17
• IUPAC Name: (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one
• SMILES: Cc1cc2nc3s/c(=C/c4cc([N+](=O)[O-])c(N5CCOCC5)cc4N4CCOCC4)c(=O)n3c2cc1C
• InChI: InChI=1S/C26H27N5O5S/c1-16-11-19-21(12-17(16)2)30-25(32)24(37-26(30)27-19)14-18-13-23(31(33)34)22(29-5-9-36-10-6-29)15-20(18)28-3-7-35-8-4-28/h11-15H,3-10H2,1-2H3/b24-14+
• InChIKey: PXFYJGRZJZUHOI-ZVHZXABRSA-N
• XLogP: 2.66
• TPSA: 102.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	2.66
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]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The IUPAC name of (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one (CID 5287097) is (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-6,7-dimethyl-[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]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The canonical SMILES for (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is Cc1cc2nc3s/c(=C/c4cc([N+](=O)[O-])c(N5CCOCC5)cc4N4CCOCC4)c(=O)n3c2cc1C.

What is the InChIKey of (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

The InChIKey is PXFYJGRZJZUHOI-ZVHZXABRSA-N. The full InChI is InChI=1S/C26H27N5O5S/c1-16-11-19-21(12-17(16)2)30-25(32)24(37-26(30)27-19)14-18-13-23(31(33)34)22(29-5-9-36-10-6-29)15-20(18)28-3-7-35-8-4-28/h11-15H,3-10H2,1-2H3/b24-14+.

What are the key properties of (2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one?

(2E)-2-[(2,4-dimorpholin-4-yl-5-nitrophenyl)methylidene]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one has a molecular weight of 521.60 g/mol, XLogP of 2.66, 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]-6,7-dimethyl-[1,3]thiazolo[3,2-a]benzimidazol-1-one is sourced from PubChem (CID 5287097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).