3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

C21H14Cl3N3OS — CID 43988430

About 3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide

3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (PubChem CID 43988430) has the molecular formula C21H14Cl3N3OS and a molecular weight of 462.79 g/mol. Its IUPAC name is 3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• PubChem CID: 43988430
• Molecular Formula: C21H14Cl3N3OS
• Molecular Weight: 462.79 g/mol
• Exact Mass: 460.99
• IUPAC Name: 3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide
• SMILES: Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)c3cc(Cl)cc(Cl)c3)nc12
• InChI: InChI=1S/C21H14Cl3N3OS/c1-12-6-14(22)10-18-19(12)26-21(29-18)27(11-17-4-2-3-5-25-17)20(28)13-7-15(23)9-16(24)8-13/h2-10H,11H2,1H3
• InChIKey: OQBVQFQEFPSVJT-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 46.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.79
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The IUPAC name of 3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide (CID 43988430) is 3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide.

What is the SMILES notation for 3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The canonical SMILES for 3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is Cc1cc(Cl)cc2sc(N(Cc3ccccn3)C(=O)c3cc(Cl)cc(Cl)c3)nc12.

What is the InChIKey of 3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

The InChIKey is OQBVQFQEFPSVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl3N3OS/c1-12-6-14(22)10-18-19(12)26-21(29-18)27(11-17-4-2-3-5-25-17)20(28)13-7-15(23)9-16(24)8-13/h2-10H,11H2,1H3.

What are the key properties of 3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide?

3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide has a molecular weight of 462.79 g/mol, XLogP of 6.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dichloro-N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)benzamide is sourced from PubChem (CID 43988430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).