5-bromo-2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

C21H23BrClN3O3S — CID 43964705

About 5-bromo-2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide

5-bromo-2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (PubChem CID 43964705) has the molecular formula C21H23BrClN3O3S and a molecular weight of 512.86 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• PubChem CID: 43964705
• Molecular Formula: C21H23BrClN3O3S
• Molecular Weight: 512.86 g/mol
• Exact Mass: 511.03
• IUPAC Name: 5-bromo-2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide
• SMILES: COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3cc(Br)ccc3Cl)nc12
• InChI: InChI=1S/C21H23BrClN3O3S/c1-25(2)10-5-11-26(20(27)14-12-13(22)6-7-15(14)23)21-24-18-16(28-3)8-9-17(29-4)19(18)30-21/h6-9,12H,5,10-11H2,1-4H3
• InChIKey: MOMNGKMEJGGLHH-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.86
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-bromo-2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide (CID 43964705) is 5-bromo-2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide.

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

The canonical SMILES for 5-bromo-2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is COc1ccc(OC)c2sc(N(CCCN(C)C)C(=O)c3cc(Br)ccc3Cl)nc12.

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

The InChIKey is MOMNGKMEJGGLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O3S/c1-25(2)10-5-11-26(20(27)14-12-13(22)6-7-15(14)23)21-24-18-16(28-3)8-9-17(29-4)19(18)30-21/h6-9,12H,5,10-11H2,1-4H3.

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

5-bromo-2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide has a molecular weight of 512.86 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide is sourced from PubChem (CID 43964705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).