2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

C21H18ClN3O2S2 — CID 41340941

About 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide

2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (PubChem CID 41340941) has the molecular formula C21H18ClN3O2S2 and a molecular weight of 443.98 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• PubChem CID: 41340941
• Molecular Formula: C21H18ClN3O2S2
• Molecular Weight: 443.98 g/mol
• Exact Mass: 443.05
• IUPAC Name: 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide
• SMILES: COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)Cc3ccc(Cl)s3)nc12
• InChI: InChI=1S/C21H18ClN3O2S2/c1-13-5-7-16(27-2)19-20(13)29-21(24-19)25(12-14-4-3-9-23-11-14)18(26)10-15-6-8-17(22)28-15/h3-9,11H,10,12H2,1-2H3
• InChIKey: JRBKXBXKOAIWAO-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 55.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.98
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?

The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide (CID 41340941) is 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide.

What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?

The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is COc1ccc(C)c2sc(N(Cc3cccnc3)C(=O)Cc3ccc(Cl)s3)nc12.

What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?

The InChIKey is JRBKXBXKOAIWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2S2/c1-13-5-7-16(27-2)19-20(13)29-21(24-19)25(12-14-4-3-9-23-11-14)18(26)10-15-6-8-17(22)28-15/h3-9,11H,10,12H2,1-2H3.

What are the key properties of 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide?

2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide has a molecular weight of 443.98 g/mol, XLogP of 5.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-chlorothiophen-2-yl)-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)acetamide is sourced from PubChem (CID 41340941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).