N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

C22H14N6O8S — CID 44945829

About N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide

N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (PubChem CID 44945829) has the molecular formula C22H14N6O8S and a molecular weight of 522.46 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
• PubChem CID: 44945829
• Molecular Formula: C22H14N6O8S
• Molecular Weight: 522.46 g/mol
• Exact Mass: 522.06
• IUPAC Name: N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1
• InChI: InChI=1S/C22H14N6O8S/c1-36-18-6-7-19-20(11-18)37-22(24-19)25(23-12-13-2-4-15(5-3-13)26(30)31)21(29)14-8-16(27(32)33)10-17(9-14)28(34)35/h2-12H,1H3/b23-12+
• InChIKey: KMTQVUHKQWOEJQ-FSJBWODESA-N
• XLogP: 4.71
• TPSA: 184.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.46
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide (CID 44945829) is N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide.

What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])cc3)C(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)sc2c1.

What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

The InChIKey is KMTQVUHKQWOEJQ-FSJBWODESA-N. The full InChI is InChI=1S/C22H14N6O8S/c1-36-18-6-7-19-20(11-18)37-22(24-19)25(23-12-13-2-4-15(5-3-13)26(30)31)21(29)14-8-16(27(32)33)10-17(9-14)28(34)35/h2-12H,1H3/b23-12+.

What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide?

N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide has a molecular weight of 522.46 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-3,5-dinitro-N-[(E)-(4-nitrophenyl)methylideneamino]benzamide is sourced from PubChem (CID 44945829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).