N-(6-bromo-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

C21H15BrN4O4S — CID 44942579

About N-(6-bromo-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

N-(6-bromo-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 44942579) has the molecular formula C21H15BrN4O4S and a molecular weight of 499.35 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
• PubChem CID: 44942579
• Molecular Formula: C21H15BrN4O4S
• Molecular Weight: 499.35 g/mol
• Exact Mass: 498.00
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
• SMILES: Cc1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])o2)c2nc3ccc(Br)cc3s2)c(C)c1
• InChI: InChI=1S/C21H15BrN4O4S/c1-12-3-6-16(13(2)9-12)20(27)25(23-11-15-5-8-19(30-15)26(28)29)21-24-17-7-4-14(22)10-18(17)31-21/h3-11H,1-2H3/b23-11+
• InChIKey: OTVAJXXKDALJMW-FOKLQQMPSA-N
• XLogP: 5.86
• TPSA: 101.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.35
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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)-2,4-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 44942579) is N-(6-bromo-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is Cc1ccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])o2)c2nc3ccc(Br)cc3s2)c(C)c1.

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

The InChIKey is OTVAJXXKDALJMW-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H15BrN4O4S/c1-12-3-6-16(13(2)9-12)20(27)25(23-11-15-5-8-19(30-15)26(28)29)21-24-17-7-4-14(22)10-18(17)31-21/h3-11H,1-2H3/b23-11+.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 499.35 g/mol, XLogP of 5.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-2,4-dimethyl-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44942579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).