N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

C20H23ClFN3OS3 — CID 44947274

About N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride

N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 44947274) has the molecular formula C20H23ClFN3OS3 and a molecular weight of 472.08 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• PubChem CID: 44947274
• Molecular Formula: C20H23ClFN3OS3
• Molecular Weight: 472.08 g/mol
• Exact Mass: 471.07
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• SMILES: CSc1ccc2nc(N(CCN(C)C)C(=O)CSc3ccc(F)cc3)sc2c1.Cl
• InChI: InChI=1S/C20H22FN3OS3.ClH/c1-23(2)10-11-24(19(25)13-27-15-6-4-14(21)5-7-15)20-22-17-9-8-16(26-3)12-18(17)28-20;/h4-9,12H,10-11,13H2,1-3H3;1H
• InChIKey: VMCSMSQCGBEIPB-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 36.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.08
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 44947274) is N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is CSc1ccc2nc(N(CCN(C)C)C(=O)CSc3ccc(F)cc3)sc2c1.Cl.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The InChIKey is VMCSMSQCGBEIPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3OS3.ClH/c1-23(2)10-11-24(19(25)13-27-15-6-4-14(21)5-7-15)20-22-17-9-8-16(26-3)12-18(17)28-20;/h4-9,12H,10-11,13H2,1-3H3;1H.

What are the key properties of N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride has a molecular weight of 472.08 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 44947274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).