5-bromo-2-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

C22H25BrClN3O2S — CID 43961143

About 5-bromo-2-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide

5-bromo-2-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (PubChem CID 43961143) has the molecular formula C22H25BrClN3O2S and a molecular weight of 510.89 g/mol. Its IUPAC name is 5-bromo-2-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

• Compound Name: 5-bromo-2-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• PubChem CID: 43961143
• Molecular Formula: C22H25BrClN3O2S
• Molecular Weight: 510.89 g/mol
• Exact Mass: 509.05
• IUPAC Name: 5-bromo-2-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
• SMILES: CCN(CC)CCN(C(=O)c1cc(Br)ccc1Cl)c1nc2c(OC)ccc(C)c2s1
• InChI: InChI=1S/C22H25BrClN3O2S/c1-5-26(6-2)11-12-27(21(28)16-13-15(23)8-9-17(16)24)22-25-19-18(29-4)10-7-14(3)20(19)30-22/h7-10,13H,5-6,11-12H2,1-4H3
• InChIKey: XFGXTXVDDNVYPU-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.89
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The IUPAC name of 5-bromo-2-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide (CID 43961143) is 5-bromo-2-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide.

What is the SMILES notation for 5-bromo-2-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The canonical SMILES for 5-bromo-2-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is CCN(CC)CCN(C(=O)c1cc(Br)ccc1Cl)c1nc2c(OC)ccc(C)c2s1.

What is the InChIKey of 5-bromo-2-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

The InChIKey is XFGXTXVDDNVYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrClN3O2S/c1-5-26(6-2)11-12-27(21(28)16-13-15(23)8-9-17(16)24)22-25-19-18(29-4)10-7-14(3)20(19)30-22/h7-10,13H,5-6,11-12H2,1-4H3.

What are the key properties of 5-bromo-2-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide?

5-bromo-2-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 510.89 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-chloro-N-[2-(diethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 43961143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).