N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)acetamide

C22H25ClN4O3S — CID 43961523

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)acetamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)acetamide (PubChem CID 43961523) has the molecular formula C22H25ClN4O3S and a molecular weight of 460.99 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)acetamide
• PubChem CID: 43961523
• Molecular Formula: C22H25ClN4O3S
• Molecular Weight: 460.99 g/mol
• Exact Mass: 460.13
• IUPAC Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)acetamide
• SMILES: CCN(CC)CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)c1nc2c(C)c(Cl)ccc2s1
• InChI: InChI=1S/C22H25ClN4O3S/c1-4-25(5-2)12-13-26(20(28)14-16-6-8-17(9-7-16)27(29)30)22-24-21-15(3)18(23)10-11-19(21)31-22/h6-11H,4-5,12-14H2,1-3H3
• InChIKey: HCQXLPBRNFFOGO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 79.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.99
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)acetamide?

The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)acetamide (CID 43961523) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)acetamide.

What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)acetamide?

The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)acetamide is CCN(CC)CCN(C(=O)Cc1ccc([N+](=O)[O-])cc1)c1nc2c(C)c(Cl)ccc2s1.

What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)acetamide?

The InChIKey is HCQXLPBRNFFOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4O3S/c1-4-25(5-2)12-13-26(20(28)14-16-6-8-17(9-7-16)27(29)30)22-24-21-15(3)18(23)10-11-19(21)31-22/h6-11H,4-5,12-14H2,1-3H3.

What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)acetamide?

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)acetamide has a molecular weight of 460.99 g/mol, XLogP of 5.08, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(diethylamino)ethyl]-2-(4-nitrophenyl)acetamide is sourced from PubChem (CID 43961523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).