N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide

C21H23ClN4O3S — CID 43964735

About N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide (PubChem CID 43964735) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

• Compound Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide
• PubChem CID: 43964735
• Molecular Formula: C21H23ClN4O3S
• Molecular Weight: 446.96 g/mol
• Exact Mass: 446.12
• IUPAC Name: N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide
• SMILES: Cc1c(C(=O)N(CCCN(C)C)c2nc3c(C)ccc(Cl)c3s2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C21H23ClN4O3S/c1-13-9-10-16(22)19-18(13)23-21(30-19)25(12-6-11-24(3)4)20(27)15-7-5-8-17(14(15)2)26(28)29/h5,7-10H,6,11-12H2,1-4H3
• InChIKey: HCCJJYAEQNTMLX-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 79.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.96
LogP ≤ 5	5.07
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-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide?

The IUPAC name of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide (CID 43964735) is N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide.

What is the SMILES notation for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide?

The canonical SMILES for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide is Cc1c(C(=O)N(CCCN(C)C)c2nc3c(C)ccc(Cl)c3s2)cccc1[N+](=O)[O-].

What is the InChIKey of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide?

The InChIKey is HCCJJYAEQNTMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-13-9-10-16(22)19-18(13)23-21(30-19)25(12-6-11-24(3)4)20(27)15-7-5-8-17(14(15)2)26(28)29/h5,7-10H,6,11-12H2,1-4H3.

What are the key properties of N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide?

N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide has a molecular weight of 446.96 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 43964735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).