2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C21H24Cl3N3OS2 — CID 44946506

About 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44946506) has the molecular formula C21H24Cl3N3OS2 and a molecular weight of 504.94 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44946506
• Molecular Formula: C21H24Cl3N3OS2
• Molecular Weight: 504.94 g/mol
• Exact Mass: 503.04
• IUPAC Name: 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1cc(Cl)ccc1Cl)c1nc2c(SC)cccc2s1.Cl
• InChI: InChI=1S/C21H23Cl2N3OS2.ClH/c1-4-25(5-2)11-12-26(20(27)15-13-14(22)9-10-16(15)23)21-24-19-17(28-3)7-6-8-18(19)29-21;/h6-10,13H,4-5,11-12H2,1-3H3;1H
• InChIKey: CEEVNXPTLHVJIV-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.94
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44946506) is 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1cc(Cl)ccc1Cl)c1nc2c(SC)cccc2s1.Cl.

What is the InChIKey of 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is CEEVNXPTLHVJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Cl2N3OS2.ClH/c1-4-25(5-2)11-12-26(20(27)15-13-14(22)9-10-16(15)23)21-24-19-17(28-3)7-6-8-18(19)29-21;/h6-10,13H,4-5,11-12H2,1-3H3;1H.

What are the key properties of 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 504.94 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[2-(diethylamino)ethyl]-N-(4-methylsulfanyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44946506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).