2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

C21H23Cl2N3O3S — CID 41348022

About 2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 41348022) has the molecular formula C21H23Cl2N3O3S and a molecular weight of 468.41 g/mol. Its IUPAC name is 2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: 2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• PubChem CID: 41348022
• Molecular Formula: C21H23Cl2N3O3S
• Molecular Weight: 468.41 g/mol
• Exact Mass: 467.08
• IUPAC Name: 2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• SMILES: COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(Cl)cc3Cl)sc2cc1OC
• InChI: InChI=1S/C21H23Cl2N3O3S/c1-25(2)8-5-9-26(20(27)14-7-6-13(22)10-15(14)23)21-24-16-11-17(28-3)18(29-4)12-19(16)30-21/h6-7,10-12H,5,8-9H2,1-4H3
• InChIKey: HVANMZYFETZWEL-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.41
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?

The IUPAC name of 2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (CID 41348022) is 2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

What is the SMILES notation for 2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?

The canonical SMILES for 2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(Cl)cc3Cl)sc2cc1OC.

What is the InChIKey of 2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?

The InChIKey is HVANMZYFETZWEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3O3S/c1-25(2)8-5-9-26(20(27)14-7-6-13(22)10-15(14)23)21-24-16-11-17(28-3)18(29-4)12-19(16)30-21/h6-7,10-12H,5,8-9H2,1-4H3.

What are the key properties of 2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide?

2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 468.41 g/mol, XLogP of 5.22, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-dichloro-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 41348022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).