N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide

C23H20N4O3S — CID 43986552

About N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43986552) has the molecular formula C23H20N4O3S and a molecular weight of 432.51 g/mol. Its IUPAC name is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43986552
• Molecular Formula: C23H20N4O3S
• Molecular Weight: 432.51 g/mol
• Exact Mass: 432.13
• IUPAC Name: N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1ccc2sc(N(Cc3ccccn3)C(=O)c3cccc([N+](=O)[O-])c3C)nc2c1C
• InChI: InChI=1S/C23H20N4O3S/c1-14-10-11-20-21(15(14)2)25-23(31-20)26(13-17-7-4-5-12-24-17)22(28)18-8-6-9-19(16(18)3)27(29)30/h4-12H,13H2,1-3H3
• InChIKey: VSBAYDCFPJJYFV-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 89.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.51
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide (CID 43986552) is N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide is Cc1ccc2sc(N(Cc3ccccn3)C(=O)c3cccc([N+](=O)[O-])c3C)nc2c1C.

What is the InChIKey of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is VSBAYDCFPJJYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O3S/c1-14-10-11-20-21(15(14)2)25-23(31-20)26(13-17-7-4-5-12-24-17)22(28)18-8-6-9-19(16(18)3)27(29)30/h4-12H,13H2,1-3H3.

What are the key properties of N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide?

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 432.51 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methyl-3-nitro-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43986552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).