4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C21H15Cl2N3OS — CID 41319323

About 4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 41319323) has the molecular formula C21H15Cl2N3OS and a molecular weight of 428.34 g/mol. Its IUPAC name is 4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 41319323
• Molecular Formula: C21H15Cl2N3OS
• Molecular Weight: 428.34 g/mol
• Exact Mass: 427.03
• IUPAC Name: 4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)c3ccc(Cl)cc3)nc12
• InChI: InChI=1S/C21H15Cl2N3OS/c1-13-10-16(23)11-18-19(13)25-21(28-18)26(12-17-4-2-3-9-24-17)20(27)14-5-7-15(22)8-6-14/h2-11H,12H2,1H3
• InChIKey: YWDMOGBPZITUEQ-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.34
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 41319323) is 4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)c3ccc(Cl)cc3)nc12.

What is the InChIKey of 4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is YWDMOGBPZITUEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3OS/c1-13-10-16(23)11-18-19(13)25-21(28-18)26(12-17-4-2-3-9-24-17)20(27)14-5-7-15(22)8-6-14/h2-11H,12H2,1H3.

What are the key properties of 4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 428.34 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 41319323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).