2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

C23H20ClN3O3S — CID 43987427

About 2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide

2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 43987427) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 43987427
• Molecular Formula: C23H20ClN3O3S
• Molecular Weight: 453.95 g/mol
• Exact Mass: 453.09
• IUPAC Name: 2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide
• SMILES: COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)Cc3ccccc3Cl)nc12
• InChI: InChI=1S/C23H20ClN3O3S/c1-29-18-10-11-19(30-2)22-21(18)26-23(31-22)27(14-16-8-5-6-12-25-16)20(28)13-15-7-3-4-9-17(15)24/h3-12H,13-14H2,1-2H3
• InChIKey: NCLXXXFOWKAETH-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 64.55 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.95
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of 2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide (CID 43987427) is 2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for 2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for 2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)Cc3ccccc3Cl)nc12.

What is the InChIKey of 2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is NCLXXXFOWKAETH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O3S/c1-29-18-10-11-19(30-2)22-21(18)26-23(31-22)27(14-16-8-5-6-12-25-16)20(28)13-15-7-3-4-9-17(15)24/h3-12H,13-14H2,1-2H3.

What are the key properties of 2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide?

2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 453.95 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-chlorophenyl)-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 43987427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).