(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine

C22H12N6O4S2 — CID 71522068

About (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine

(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine (PubChem CID 71522068) has the molecular formula C22H12N6O4S2 and a molecular weight of 488.51 g/mol. Its IUPAC name is (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine.

Molecular Properties

• Compound Name: (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
• PubChem CID: 71522068
• Molecular Formula: C22H12N6O4S2
• Molecular Weight: 488.51 g/mol
• Exact Mass: 488.04
• IUPAC Name: (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine
• SMILES: O=[N+]([O-])c1ccc2nc(/N=C/c3ccccc3/C=N/c3nc4ccc([N+](=O)[O-])cc4s3)sc2c1
• InChI: InChI=1S/C22H12N6O4S2/c29-27(30)15-5-7-17-19(9-15)33-21(25-17)23-11-13-3-1-2-4-14(13)12-24-22-26-18-8-6-16(28(31)32)10-20(18)34-22/h1-12H/b23-11+,24-12+
• InChIKey: DEXPQAHXEXZURZ-ASIDMNOUSA-N
• XLogP: 6.22
• TPSA: 136.78 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.51
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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 (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine?

The IUPAC name of (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine (CID 71522068) is (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine.

What is the SMILES notation for (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine?

The canonical SMILES for (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine is O=[N+]([O-])c1ccc2nc(/N=C/c3ccccc3/C=N/c3nc4ccc([N+](=O)[O-])cc4s3)sc2c1.

What is the InChIKey of (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine?

The InChIKey is DEXPQAHXEXZURZ-ASIDMNOUSA-N. The full InChI is InChI=1S/C22H12N6O4S2/c29-27(30)15-5-7-17-19(9-15)33-21(25-17)23-11-13-3-1-2-4-14(13)12-24-22-26-18-8-6-16(28(31)32)10-20(18)34-22/h1-12H/b23-11+,24-12+.

What are the key properties of (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine?

(E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine has a molecular weight of 488.51 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-(6-nitro-1,3-benzothiazol-2-yl)-1-[2-[(E)-(6-nitro-1,3-benzothiazol-2-yl)iminomethyl]phenyl]methanimine is sourced from PubChem (CID 71522068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).