5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide

C21H24ClN3O4S — CID 43961174

About 5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide

5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide (PubChem CID 43961174) has the molecular formula C21H24ClN3O4S and a molecular weight of 449.96 g/mol. Its IUPAC name is 5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
• PubChem CID: 43961174
• Molecular Formula: C21H24ClN3O4S
• Molecular Weight: 449.96 g/mol
• Exact Mass: 449.12
• IUPAC Name: 5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide
• SMILES: COc1ccc(Cl)cc1C(=O)N(CCN(C)C)c1nc2c(OC)ccc(OC)c2s1
• InChI: InChI=1S/C21H24ClN3O4S/c1-24(2)10-11-25(20(26)14-12-13(22)6-7-15(14)27-3)21-23-18-16(28-4)8-9-17(29-5)19(18)30-21/h6-9,12H,10-11H2,1-5H3
• InChIKey: BZWYOPXXUGZUPD-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.96
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide?

The IUPAC name of 5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide (CID 43961174) is 5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide.

What is the SMILES notation for 5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide?

The canonical SMILES for 5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide is COc1ccc(Cl)cc1C(=O)N(CCN(C)C)c1nc2c(OC)ccc(OC)c2s1.

What is the InChIKey of 5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide?

The InChIKey is BZWYOPXXUGZUPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4S/c1-24(2)10-11-25(20(26)14-12-13(22)6-7-15(14)27-3)21-23-18-16(28-4)8-9-17(29-5)19(18)30-21/h6-9,12H,10-11H2,1-5H3.

What are the key properties of 5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide?

5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide has a molecular weight of 449.96 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-2-methoxybenzamide is sourced from PubChem (CID 43961174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).