N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide

C24H30N4O7S — CID 43961617

About N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide

N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 43961617) has the molecular formula C24H30N4O7S and a molecular weight of 518.59 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
• PubChem CID: 43961617
• Molecular Formula: C24H30N4O7S
• Molecular Weight: 518.59 g/mol
• Exact Mass: 518.18
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
• SMILES: CCN(CC)CCN(C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])c1nc2c(OC)ccc(OC)c2s1
• InChI: InChI=1S/C24H30N4O7S/c1-7-26(8-2)11-12-27(24-25-21-17(32-3)9-10-18(33-4)22(21)36-24)23(29)15-13-19(34-5)20(35-6)14-16(15)28(30)31/h9-10,13-14H,7-8,11-12H2,1-6H3
• InChIKey: CCFLVBZTYRIKMS-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 116.50 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.59
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide (CID 43961617) is N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide is CCN(CC)CCN(C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-])c1nc2c(OC)ccc(OC)c2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?

The InChIKey is CCFLVBZTYRIKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O7S/c1-7-26(8-2)11-12-27(24-25-21-17(32-3)9-10-18(33-4)22(21)36-24)23(29)15-13-19(34-5)20(35-6)14-16(15)28(30)31/h9-10,13-14H,7-8,11-12H2,1-6H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?

N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 518.59 g/mol, XLogP of 4.23, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 43961617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).