2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide

C21H23ClN4O3S — CID 43965470

About 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide

2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide (PubChem CID 43965470) has the molecular formula C21H23ClN4O3S and a molecular weight of 446.96 g/mol. Its IUPAC name is 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
• PubChem CID: 43965470
• Molecular Formula: C21H23ClN4O3S
• Molecular Weight: 446.96 g/mol
• Exact Mass: 446.12
• IUPAC Name: 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide
• SMILES: Cc1cc2nc(N(CCCN(C)C)C(=O)c3cc([N+](=O)[O-])ccc3Cl)sc2cc1C
• InChI: InChI=1S/C21H23ClN4O3S/c1-13-10-18-19(11-14(13)2)30-21(23-18)25(9-5-8-24(3)4)20(27)16-12-15(26(28)29)6-7-17(16)22/h6-7,10-12H,5,8-9H2,1-4H3
• InChIKey: GYSPFINKJOBUGT-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 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?

The IUPAC name of 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide (CID 43965470) is 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide.

What is the SMILES notation for 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?

The canonical SMILES for 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide is Cc1cc2nc(N(CCCN(C)C)C(=O)c3cc([N+](=O)[O-])ccc3Cl)sc2cc1C.

What is the InChIKey of 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?

The InChIKey is GYSPFINKJOBUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3S/c1-13-10-18-19(11-14(13)2)30-21(23-18)25(9-5-8-24(3)4)20(27)16-12-15(26(28)29)6-7-17(16)22/h6-7,10-12H,5,8-9H2,1-4H3.

What are the key properties of 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide?

2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-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 2-chloro-N-[3-(dimethylamino)propyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-5-nitrobenzamide is sourced from PubChem (CID 43965470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).