N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide

C22H15BrN4O3S — CID 44941997

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide (PubChem CID 44941997) has the molecular formula C22H15BrN4O3S and a molecular weight of 495.36 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide
• PubChem CID: 44941997
• Molecular Formula: C22H15BrN4O3S
• Molecular Weight: 495.36 g/mol
• Exact Mass: 494.00
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide
• SMILES: Cc1ccc(/C=N/N(C(=O)c2cccc([N+](=O)[O-])c2)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C22H15BrN4O3S/c1-14-5-7-15(8-6-14)13-24-26(21(28)16-3-2-4-18(11-16)27(29)30)22-25-19-10-9-17(23)12-20(19)31-22/h2-13H,1H3/b24-13+
• InChIKey: BQQIOCGKFQCNEM-ZMOGYAJESA-N
• XLogP: 5.96
• TPSA: 88.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.36
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide (CID 44941997) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide is Cc1ccc(/C=N/N(C(=O)c2cccc([N+](=O)[O-])c2)c2nc3ccc(Br)cc3s2)cc1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide?

The InChIKey is BQQIOCGKFQCNEM-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H15BrN4O3S/c1-14-5-7-15(8-6-14)13-24-26(21(28)16-3-2-4-18(11-16)27(29)30)22-25-19-10-9-17(23)12-20(19)31-22/h2-13H,1H3/b24-13+.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide has a molecular weight of 495.36 g/mol, XLogP of 5.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-3-nitrobenzamide is sourced from PubChem (CID 44941997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).