N-[2-[acetyl(diethylamino)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N',N'-diethylacetohydrazide

C21H26ClF3N6O2S2 — CID 70548793

About N-[2-[acetyl(diethylamino)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N',N'-diethylacetohydrazide

N-[2-[acetyl(diethylamino)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N',N'-diethylacetohydrazide (PubChem CID 70548793) has the molecular formula C21H26ClF3N6O2S2 and a molecular weight of 551.06 g/mol. Its IUPAC name is N-[2-[acetyl(diethylamino)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N',N'-diethylacetohydrazide.

Molecular Properties

• Compound Name: N-[2-[acetyl(diethylamino)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N',N'-diethylacetohydrazide
• PubChem CID: 70548793
• Molecular Formula: C21H26ClF3N6O2S2
• Molecular Weight: 551.06 g/mol
• Exact Mass: 550.12
• IUPAC Name: N-[2-[acetyl(diethylamino)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N',N'-diethylacetohydrazide
• SMILES: CCN(CC)N(C(C)=O)c1nc2c(Cl)c3nc(N(C(C)=O)N(CC)CC)sc3c(C(F)(F)F)c2s1
• InChI: InChI=1S/C21H26ClF3N6O2S2/c1-7-28(8-2)30(11(5)32)19-26-15-14(22)16-18(13(17(15)34-19)21(23,24)25)35-20(27-16)31(12(6)33)29(9-3)10-4/h7-10H2,1-6H3
• InChIKey: YXNJDQKDBJCXIJ-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 72.88 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.06
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[acetyl(diethylamino)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N',N'-diethylacetohydrazide?

The IUPAC name of N-[2-[acetyl(diethylamino)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N',N'-diethylacetohydrazide (CID 70548793) is N-[2-[acetyl(diethylamino)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N',N'-diethylacetohydrazide.

What is the SMILES notation for N-[2-[acetyl(diethylamino)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N',N'-diethylacetohydrazide?

The canonical SMILES for N-[2-[acetyl(diethylamino)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N',N'-diethylacetohydrazide is CCN(CC)N(C(C)=O)c1nc2c(Cl)c3nc(N(C(C)=O)N(CC)CC)sc3c(C(F)(F)F)c2s1.

What is the InChIKey of N-[2-[acetyl(diethylamino)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N',N'-diethylacetohydrazide?

The InChIKey is YXNJDQKDBJCXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClF3N6O2S2/c1-7-28(8-2)30(11(5)32)19-26-15-14(22)16-18(13(17(15)34-19)21(23,24)25)35-20(27-16)31(12(6)33)29(9-3)10-4/h7-10H2,1-6H3.

What are the key properties of N-[2-[acetyl(diethylamino)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N',N'-diethylacetohydrazide?

N-[2-[acetyl(diethylamino)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N',N'-diethylacetohydrazide has a molecular weight of 551.06 g/mol, XLogP of 5.80, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[acetyl(diethylamino)amino]-4-chloro-8-(trifluoromethyl)-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-yl]-N',N'-diethylacetohydrazide is sourced from PubChem (CID 70548793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).