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

C22H27ClFN3OS3 — CID 44947419

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

N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 44947419) has the molecular formula C22H27ClFN3OS3 and a molecular weight of 500.13 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• PubChem CID: 44947419
• Molecular Formula: C22H27ClFN3OS3
• Molecular Weight: 500.13 g/mol
• Exact Mass: 499.10
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)CSc1ccc(F)cc1)c1nc2ccc(SC)cc2s1.Cl
• InChI: InChI=1S/C22H26FN3OS3.ClH/c1-4-25(5-2)12-13-26(21(27)15-29-17-8-6-16(23)7-9-17)22-24-19-11-10-18(28-3)14-20(19)30-22;/h6-11,14H,4-5,12-13,15H2,1-3H3;1H
• InChIKey: CEVKYZQXDVCBFS-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 36.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.13
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 44947419) is N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is CCN(CC)CCN(C(=O)CSc1ccc(F)cc1)c1nc2ccc(SC)cc2s1.Cl.

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

The InChIKey is CEVKYZQXDVCBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN3OS3.ClH/c1-4-25(5-2)12-13-26(21(27)15-29-17-8-6-16(23)7-9-17)22-24-19-11-10-18(28-3)14-20(19)30-22;/h6-11,14H,4-5,12-13,15H2,1-3H3;1H.

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

N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride has a molecular weight of 500.13 g/mol, XLogP of 6.05, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 44947419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).