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

C21H24ClFN4O3S2 — CID 44927654

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

N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 44927654) has the molecular formula C21H24ClFN4O3S2 and a molecular weight of 499.03 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• PubChem CID: 44927654
• Molecular Formula: C21H24ClFN4O3S2
• Molecular Weight: 499.03 g/mol
• Exact Mass: 498.10
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)CSc1ccc(F)cc1)c1nc2ccc([N+](=O)[O-])cc2s1.Cl
• InChI: InChI=1S/C21H23FN4O3S2.ClH/c1-3-24(4-2)11-12-25(20(27)14-30-17-8-5-15(22)6-9-17)21-23-18-10-7-16(26(28)29)13-19(18)31-21;/h5-10,13H,3-4,11-12,14H2,1-2H3;1H
• InChIKey: MCOIETRBSLBJNK-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 79.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.03
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 44927654) is N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

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

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

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

The InChIKey is MCOIETRBSLBJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O3S2.ClH/c1-3-24(4-2)11-12-25(20(27)14-30-17-8-5-15(22)6-9-17)21-23-18-10-7-16(26(28)29)13-19(18)31-21;/h5-10,13H,3-4,11-12,14H2,1-2H3;1H.

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

N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride has a molecular weight of 499.03 g/mol, XLogP of 5.23, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-2-(4-fluorophenyl)sulfanyl-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 44927654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).