N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide

C22H24F2N4O5S — CID 43961611

About N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide

N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide (PubChem CID 43961611) has the molecular formula C22H24F2N4O5S and a molecular weight of 494.52 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide
• PubChem CID: 43961611
• Molecular Formula: C22H24F2N4O5S
• Molecular Weight: 494.52 g/mol
• Exact Mass: 494.14
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-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(F)cc(F)cc2s1
• InChI: InChI=1S/C22H24F2N4O5S/c1-5-26(6-2)7-8-27(22-25-20-15(24)9-13(23)10-19(20)34-22)21(29)14-11-17(32-3)18(33-4)12-16(14)28(30)31/h9-12H,5-8H2,1-4H3
• InChIKey: QZPPOHKANKRONQ-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 98.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.52
LogP ≤ 5	4.49
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-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?

The IUPAC name of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide (CID 43961611) is N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide.

What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-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(F)cc(F)cc2s1.

What is the InChIKey of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?

The InChIKey is QZPPOHKANKRONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N4O5S/c1-5-26(6-2)7-8-27(22-25-20-15(24)9-13(23)10-19(20)34-22)21(29)14-11-17(32-3)18(33-4)12-16(14)28(30)31/h9-12H,5-8H2,1-4H3.

What are the key properties of N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide?

N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide has a molecular weight of 494.52 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-(4,6-difluoro-1,3-benzothiazol-2-yl)-4,5-dimethoxy-2-nitrobenzamide is sourced from PubChem (CID 43961611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).