2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C20H22Cl3N3OS — CID 44928667

About 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44928667) has the molecular formula C20H22Cl3N3OS and a molecular weight of 458.84 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44928667
• Molecular Formula: C20H22Cl3N3OS
• Molecular Weight: 458.84 g/mol
• Exact Mass: 457.05
• IUPAC Name: 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: Cc1cc2nc(N(CCN(C)C)C(=O)c3cc(Cl)ccc3Cl)sc2cc1C.Cl
• InChI: InChI=1S/C20H21Cl2N3OS.ClH/c1-12-9-17-18(10-13(12)2)27-20(23-17)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;1H
• InChIKey: VRIXQPVEALBGHL-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.84
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44928667) is 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is Cc1cc2nc(N(CCN(C)C)C(=O)c3cc(Cl)ccc3Cl)sc2cc1C.Cl.

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

The InChIKey is VRIXQPVEALBGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3OS.ClH/c1-12-9-17-18(10-13(12)2)27-20(23-17)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;1H.

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

2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 458.84 g/mol, XLogP of 5.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44928667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).