N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrofuran-2-carboxamide

C21H16N4O4S — CID 44944462

About N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrofuran-2-carboxamide

N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrofuran-2-carboxamide (PubChem CID 44944462) has the molecular formula C21H16N4O4S and a molecular weight of 420.45 g/mol. Its IUPAC name is N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrofuran-2-carboxamide
• PubChem CID: 44944462
• Molecular Formula: C21H16N4O4S
• Molecular Weight: 420.45 g/mol
• Exact Mass: 420.09
• IUPAC Name: N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrofuran-2-carboxamide
• SMILES: Cc1ccc(/C=N/N(C(=O)c2ccc([N+](=O)[O-])o2)c2nc3ccc(C)cc3s2)cc1
• InChI: InChI=1S/C21H16N4O4S/c1-13-3-6-15(7-4-13)12-22-24(20(26)17-9-10-19(29-17)25(27)28)21-23-16-8-5-14(2)11-18(16)30-21/h3-12H,1-2H3/b22-12+
• InChIKey: RXKSVWGXYFEERN-WSDLNYQXSA-N
• XLogP: 5.10
• TPSA: 101.84 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.45
LogP ≤ 5	5.10
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-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrofuran-2-carboxamide?

The IUPAC name of N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrofuran-2-carboxamide (CID 44944462) is N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrofuran-2-carboxamide.

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

The canonical SMILES for N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrofuran-2-carboxamide is Cc1ccc(/C=N/N(C(=O)c2ccc([N+](=O)[O-])o2)c2nc3ccc(C)cc3s2)cc1.

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

The InChIKey is RXKSVWGXYFEERN-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H16N4O4S/c1-13-3-6-15(7-4-13)12-22-24(20(26)17-9-10-19(29-17)25(27)28)21-23-16-8-5-14(2)11-18(16)30-21/h3-12H,1-2H3/b22-12+.

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

N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrofuran-2-carboxamide has a molecular weight of 420.45 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(4-methylphenyl)methylideneamino]-5-nitrofuran-2-carboxamide is sourced from PubChem (CID 44944462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).