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

C22H17ClN4O3S — CID 40983291

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

2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide (PubChem CID 40983291) has the molecular formula C22H17ClN4O3S and a molecular weight of 452.92 g/mol. Its IUPAC name is 2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide
• PubChem CID: 40983291
• Molecular Formula: C22H17ClN4O3S
• Molecular Weight: 452.92 g/mol
• Exact Mass: 452.07
• IUPAC Name: 2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide
• SMILES: CCc1ccc2nc(N(Cc3cccnc3)C(=O)c3cc([N+](=O)[O-])ccc3Cl)sc2c1
• InChI: InChI=1S/C22H17ClN4O3S/c1-2-14-5-8-19-20(10-14)31-22(25-19)26(13-15-4-3-9-24-12-15)21(28)17-11-16(27(29)30)6-7-18(17)23/h3-12H,2,13H2,1H3
• InChIKey: JZWNGYVBXKVRRL-UHFFFAOYSA-N
• XLogP: 5.66
• 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	5.66
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 2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide?

The IUPAC name of 2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide (CID 40983291) is 2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide.

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

The canonical SMILES for 2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide is CCc1ccc2nc(N(Cc3cccnc3)C(=O)c3cc([N+](=O)[O-])ccc3Cl)sc2c1.

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

The InChIKey is JZWNGYVBXKVRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O3S/c1-2-14-5-8-19-20(10-14)31-22(25-19)26(13-15-4-3-9-24-12-15)21(28)17-11-16(27(29)30)6-7-18(17)23/h3-12H,2,13H2,1H3.

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

2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide has a molecular weight of 452.92 g/mol, XLogP of 5.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-(6-ethyl-1,3-benzothiazol-2-yl)-5-nitro-N-(pyridin-3-ylmethyl)benzamide is sourced from PubChem (CID 40983291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).