N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide

C23H20ClN3O3S — CID 43967170

About N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 43967170) has the molecular formula C23H20ClN3O3S and a molecular weight of 453.95 g/mol. Its IUPAC name is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 43967170
• Molecular Formula: C23H20ClN3O3S
• Molecular Weight: 453.95 g/mol
• Exact Mass: 453.09
• IUPAC Name: N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide
• SMILES: COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)COc3ccccc3C)nc12
• InChI: InChI=1S/C23H20ClN3O3S/c1-15-6-3-4-8-18(15)30-14-20(28)27(13-16-7-5-11-25-12-16)23-26-21-19(29-2)10-9-17(24)22(21)31-23/h3-12H,13-14H2,1-2H3
• InChIKey: PRNJVOPRMGASCZ-UHFFFAOYSA-N
• XLogP: 5.27
• 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	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide (CID 43967170) is N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide.

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

The canonical SMILES for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(Cl)c2sc(N(Cc3cccnc3)C(=O)COc3ccccc3C)nc12.

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

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

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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 453.95 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(2-methylphenoxy)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 43967170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).