N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide

C25H21F3N4O4S — CID 58342104

About N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide

N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide (PubChem CID 58342104) has the molecular formula C25H21F3N4O4S and a molecular weight of 530.53 g/mol. Its IUPAC name is N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide
• PubChem CID: 58342104
• Molecular Formula: C25H21F3N4O4S
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.12
• IUPAC Name: N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide
• SMILES: CN(C)CCOc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc3)sc2c1
• InChI: InChI=1S/C25H21F3N4O4S/c1-31(2)11-12-36-18-8-9-20-22(14-18)37-24(30-20)15-3-6-17(7-4-15)29-23(33)16-5-10-21(32(34)35)19(13-16)25(26,27)28/h3-10,13-14H,11-12H2,1-2H3,(H,29,33)
• InChIKey: LWJDBPHCGBETCZ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 97.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide (CID 58342104) is N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide is CN(C)CCOc1ccc2nc(-c3ccc(NC(=O)c4ccc([N+](=O)[O-])c(C(F)(F)F)c4)cc3)sc2c1.

What is the InChIKey of N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide?

The InChIKey is LWJDBPHCGBETCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O4S/c1-31(2)11-12-36-18-8-9-20-22(14-18)37-24(30-20)15-3-6-17(7-4-15)29-23(33)16-5-10-21(32(34)35)19(13-16)25(26,27)28/h3-10,13-14H,11-12H2,1-2H3,(H,29,33).

What are the key properties of N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide?

N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide has a molecular weight of 530.53 g/mol, XLogP of 6.08, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-[2-(dimethylamino)ethoxy]-1,3-benzothiazol-2-yl]phenyl]-4-nitro-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 58342104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).