2-(4-chlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide

C21H15ClN4O6S — CID 44946168

About 2-(4-chlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide

2-(4-chlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide (PubChem CID 44946168) has the molecular formula C21H15ClN4O6S and a molecular weight of 486.89 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
• PubChem CID: 44946168
• Molecular Formula: C21H15ClN4O6S
• Molecular Weight: 486.89 g/mol
• Exact Mass: 486.04
• IUPAC Name: 2-(4-chlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)COc3ccc(Cl)cc3)sc2c1
• InChI: InChI=1S/C21H15ClN4O6S/c1-30-15-6-8-17-18(10-15)33-21(24-17)25(23-11-16-7-9-20(32-16)26(28)29)19(27)12-31-14-4-2-13(22)3-5-14/h2-11H,12H2,1H3/b23-11+
• InChIKey: ZVZHATGSHZYVNZ-FOKLQQMPSA-N
• XLogP: 4.91
• TPSA: 120.30 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.89
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 2-(4-chlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide?

The IUPAC name of 2-(4-chlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide (CID 44946168) is 2-(4-chlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide.

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

The canonical SMILES for 2-(4-chlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide is COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)COc3ccc(Cl)cc3)sc2c1.

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

The InChIKey is ZVZHATGSHZYVNZ-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H15ClN4O6S/c1-30-15-6-8-17-18(10-15)33-21(24-17)25(23-11-16-7-9-20(32-16)26(28)29)19(27)12-31-14-4-2-13(22)3-5-14/h2-11H,12H2,1H3/b23-11+.

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

2-(4-chlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide has a molecular weight of 486.89 g/mol, XLogP of 4.91, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenoxy)-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]acetamide is sourced from PubChem (CID 44946168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).