N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide

C21H23ClN4O5S — CID 43961624

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 43961624) has the molecular formula C21H23ClN4O5S and a molecular weight of 478.96 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
• PubChem CID: 43961624
• Molecular Formula: C21H23ClN4O5S
• Molecular Weight: 478.96 g/mol
• Exact Mass: 478.11
• IUPAC Name: N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide
• SMILES: COc1cc(C(=O)N(CCN(C)C)c2nc3c(C)c(Cl)ccc3s2)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C21H23ClN4O5S/c1-12-14(22)6-7-18-19(12)23-21(32-18)25(9-8-24(2)3)20(27)13-10-16(30-4)17(31-5)11-15(13)26(28)29/h6-7,10-11H,8-9H2,1-5H3
• InChIKey: ACMBYSSKLDYXSC-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 98.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.96
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide?

The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide (CID 43961624) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide.

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

The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide is COc1cc(C(=O)N(CCN(C)C)c2nc3c(C)c(Cl)ccc3s2)c([N+](=O)[O-])cc1OC.

What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide?

The InChIKey is ACMBYSSKLDYXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O5S/c1-12-14(22)6-7-18-19(12)23-21(32-18)25(9-8-24(2)3)20(27)13-10-16(30-4)17(31-5)11-15(13)26(28)29/h6-7,10-11H,8-9H2,1-5H3.

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

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 478.96 g/mol, XLogP of 4.39, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 43961624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).