2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

C22H18N4O5S2 — CID 44944907

About 2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide

2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (PubChem CID 44944907) has the molecular formula C22H18N4O5S2 and a molecular weight of 482.54 g/mol. Its IUPAC name is 2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

Molecular Properties

• Compound Name: 2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• PubChem CID: 44944907
• Molecular Formula: C22H18N4O5S2
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.07
• IUPAC Name: 2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide
• SMILES: COc1cccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])s2)c2nc3ccc(C)cc3s2)c1OC
• InChI: InChI=1S/C22H18N4O5S2/c1-13-7-9-16-18(11-13)33-22(24-16)25(23-12-14-8-10-19(32-14)26(28)29)21(27)15-5-4-6-17(30-2)20(15)31-3/h4-12H,1-3H3/b23-12+
• InChIKey: LAWWIAJKFIJTEC-FSJBWODESA-N
• XLogP: 5.27
• TPSA: 107.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.27
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 2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The IUPAC name of 2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide (CID 44944907) is 2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide.

What is the SMILES notation for 2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The canonical SMILES for 2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is COc1cccc(C(=O)N(/N=C/c2ccc([N+](=O)[O-])s2)c2nc3ccc(C)cc3s2)c1OC.

What is the InChIKey of 2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

The InChIKey is LAWWIAJKFIJTEC-FSJBWODESA-N. The full InChI is InChI=1S/C22H18N4O5S2/c1-13-7-9-16-18(11-13)33-22(24-16)25(23-12-14-8-10-19(32-14)26(28)29)21(27)15-5-4-6-17(30-2)20(15)31-3/h4-12H,1-3H3/b23-12+.

What are the key properties of 2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide?

2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide has a molecular weight of 482.54 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethoxy-N-(6-methyl-1,3-benzothiazol-2-yl)-N-[(E)-(5-nitrothiophen-2-yl)methylideneamino]benzamide is sourced from PubChem (CID 44944907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).