5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide

C20H21BrClN3OS — CID 43961138

About 5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide

5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43961138) has the molecular formula C20H21BrClN3OS and a molecular weight of 466.83 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43961138
• Molecular Formula: C20H21BrClN3OS
• Molecular Weight: 466.83 g/mol
• Exact Mass: 465.03
• IUPAC Name: 5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: Cc1cc(C)c2nc(N(CCN(C)C)C(=O)c3cc(Br)ccc3Cl)sc2c1
• InChI: InChI=1S/C20H21BrClN3OS/c1-12-9-13(2)18-17(10-12)27-20(23-18)25(8-7-24(3)4)19(26)15-11-14(21)5-6-16(15)22/h5-6,9-11H,7-8H2,1-4H3
• InChIKey: VDMKVPYILPNNIR-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.83
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide (CID 43961138) is 5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is Cc1cc(C)c2nc(N(CCN(C)C)C(=O)c3cc(Br)ccc3Cl)sc2c1.

What is the InChIKey of 5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is VDMKVPYILPNNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrClN3OS/c1-12-9-13(2)18-17(10-12)27-20(23-18)25(8-7-24(3)4)19(26)15-11-14(21)5-6-16(15)22/h5-6,9-11H,7-8H2,1-4H3.

What are the key properties of 5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide?

5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 466.83 g/mol, XLogP of 5.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-[2-(dimethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43961138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).