N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide

C23H20N4O5S — CID 43986549

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43986549) has the molecular formula C23H20N4O5S and a molecular weight of 464.50 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43986549
• Molecular Formula: C23H20N4O5S
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.12
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide
• SMILES: COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)c3cccc([N+](=O)[O-])c3C)nc12
• InChI: InChI=1S/C23H20N4O5S/c1-14-16(8-6-9-17(14)27(29)30)22(28)26(13-15-7-4-5-12-24-15)23-25-20-18(31-2)10-11-19(32-3)21(20)33-23/h4-12H,13H2,1-3H3
• InChIKey: OYJZAJMGNUDUAL-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 107.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide (CID 43986549) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide is COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)c3cccc([N+](=O)[O-])c3C)nc12.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is OYJZAJMGNUDUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O5S/c1-14-16(8-6-9-17(14)27(29)30)22(28)26(13-15-7-4-5-12-24-15)23-25-20-18(31-2)10-11-19(32-3)21(20)33-23/h4-12H,13H2,1-3H3.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 464.50 g/mol, XLogP of 4.77, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43986549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).