N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acetamide

C22H17ClN4O3S — CID 43986787

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acetamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 43986787) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 43986787
• Molecular Formula: C22H17ClN4O3S
• Molecular Weight: 452.92 g/mol
• Exact Mass: 452.07
• IUPAC Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acetamide
• SMILES: Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)Cc3ccc([N+](=O)[O-])cc3)nc12
• InChI: InChI=1S/C22H17ClN4O3S/c1-14-18(23)9-10-19-21(14)25-22(31-19)26(13-16-4-2-3-11-24-16)20(28)12-15-5-7-17(8-6-15)27(29)30/h2-11H,12-13H2,1H3
• InChIKey: VEUWKYVWRYFQAM-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 89.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.92
LogP ≤ 5	5.34
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-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acetamide (CID 43986787) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acetamide is Cc1c(Cl)ccc2sc(N(Cc3ccccn3)C(=O)Cc3ccc([N+](=O)[O-])cc3)nc12.

What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is VEUWKYVWRYFQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c1-14-18(23)9-10-19-21(14)25-22(31-19)26(13-16-4-2-3-11-24-16)20(28)12-15-5-7-17(8-6-15)27(29)30/h2-11H,12-13H2,1H3.

What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acetamide?

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 452.92 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 43986787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).