N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

C22H15N5O5S — CID 44944532

About N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 44944532) has the molecular formula C22H15N5O5S and a molecular weight of 461.46 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
• PubChem CID: 44944532
• Molecular Formula: C22H15N5O5S
• Molecular Weight: 461.46 g/mol
• Exact Mass: 461.08
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
• SMILES: Cc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc([N+](=O)[O-])cc3)sc2c1
• InChI: InChI=1S/C22H15N5O5S/c1-14-2-11-19-20(12-14)33-22(24-19)25(21(28)16-5-9-18(10-6-16)27(31)32)23-13-15-3-7-17(8-4-15)26(29)30/h2-13H,1H3/b23-13+
• InChIKey: HLUOGNLSTXFCCM-YDZHTSKRSA-N
• XLogP: 5.10
• TPSA: 131.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.46
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 44944532) is N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

What is the SMILES notation for N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is Cc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3ccc([N+](=O)[O-])cc3)sc2c1.

What is the InChIKey of N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

The InChIKey is HLUOGNLSTXFCCM-YDZHTSKRSA-N. The full InChI is InChI=1S/C22H15N5O5S/c1-14-2-11-19-20(12-14)33-22(24-19)25(21(28)16-5-9-18(10-6-16)27(31)32)23-13-15-3-7-17(8-4-15)26(29)30/h2-13H,1H3/b23-13+.

What are the key properties of N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 461.46 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-4-nitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44944532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).