5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide

C22H17ClN4O5S — CID 43966242

About 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide

5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 43966242) has the molecular formula C22H17ClN4O5S and a molecular weight of 484.92 g/mol. Its IUPAC name is 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 43966242
• Molecular Formula: C22H17ClN4O5S
• Molecular Weight: 484.92 g/mol
• Exact Mass: 484.06
• IUPAC Name: 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide
• SMILES: COc1cc2nc(N(Cc3cccnc3)C(=O)c3cc(Cl)ccc3[N+](=O)[O-])sc2cc1OC
• InChI: InChI=1S/C22H17ClN4O5S/c1-31-18-9-16-20(10-19(18)32-2)33-22(25-16)26(12-13-4-3-7-24-11-13)21(28)15-8-14(23)5-6-17(15)27(29)30/h3-11H,12H2,1-2H3
• InChIKey: FPEJMIJPJWIVJM-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 107.69 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.92
LogP ≤ 5	5.12
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 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide (CID 43966242) is 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide.

What is the SMILES notation for 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide?

The canonical SMILES for 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide is COc1cc2nc(N(Cc3cccnc3)C(=O)c3cc(Cl)ccc3[N+](=O)[O-])sc2cc1OC.

What is the InChIKey of 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide?

The InChIKey is FPEJMIJPJWIVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O5S/c1-31-18-9-16-20(10-19(18)32-2)33-22(25-16)26(12-13-4-3-7-24-11-13)21(28)15-8-14(23)5-6-17(15)27(29)30/h3-11H,12H2,1-2H3.

What are the key properties of 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide?

5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 484.92 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-2-nitro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 43966242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).