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

C21H23ClN4O3S2 — CID 41026234

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

2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41026234) has the molecular formula C21H23ClN4O3S2 and a molecular weight of 479.03 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 41026234
• Molecular Formula: C21H23ClN4O3S2
• Molecular Weight: 479.03 g/mol
• Exact Mass: 478.09
• IUPAC Name: 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide
• SMILES: CCN(CC)CCN(C(=O)CSc1ccc(Cl)cc1)c1nc2ccc([N+](=O)[O-])cc2s1
• InChI: InChI=1S/C21H23ClN4O3S2/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
• InChIKey: CPLIYBURYJOVEK-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 79.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.03
LogP ≤ 5	5.32
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 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide (CID 41026234) is 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide.

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

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

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

The InChIKey is CPLIYBURYJOVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S2/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.

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

2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 479.03 g/mol, XLogP of 5.32, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]-N-(6-nitro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41026234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).