4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

C30H27N5O7S2 — CID 44946222

About 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide

4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (PubChem CID 44946222) has the molecular formula C30H27N5O7S2 and a molecular weight of 633.71 g/mol. Its IUPAC name is 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
• PubChem CID: 44946222
• Molecular Formula: C30H27N5O7S2
• Molecular Weight: 633.71 g/mol
• Exact Mass: 633.14
• IUPAC Name: 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide
• SMILES: COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)c3ccc(S(=O)(=O)N(Cc4ccccc4)C(C)C)cc3)sc2c1
• InChI: InChI=1S/C30H27N5O7S2/c1-20(2)33(19-21-7-5-4-6-8-21)44(39,40)25-13-9-22(10-14-25)29(36)34(31-18-24-12-16-28(42-24)35(37)38)30-32-26-15-11-23(41-3)17-27(26)43-30/h4-18,20H,19H2,1-3H3/b31-18+
• InChIKey: PWWCDDXDUDIDPS-FDAWAROLSA-N
• XLogP: 6.09
• TPSA: 148.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.71
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide?

The IUPAC name of 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide (CID 44946222) is 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide.

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

The canonical SMILES for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is COc1ccc2nc(N(/N=C/c3ccc([N+](=O)[O-])o3)C(=O)c3ccc(S(=O)(=O)N(Cc4ccccc4)C(C)C)cc3)sc2c1.

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

The InChIKey is PWWCDDXDUDIDPS-FDAWAROLSA-N. The full InChI is InChI=1S/C30H27N5O7S2/c1-20(2)33(19-21-7-5-4-6-8-21)44(39,40)25-13-9-22(10-14-25)29(36)34(31-18-24-12-16-28(42-24)35(37)38)30-32-26-15-11-23(41-3)17-27(26)43-30/h4-18,20H,19H2,1-3H3/b31-18+.

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

4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide has a molecular weight of 633.71 g/mol, XLogP of 6.09, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[benzyl(propan-2-yl)sulfamoyl]-N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrofuran-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44946222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).