2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide

C21H18ClF3N4O2S — CID 89267804

About 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide

2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 89267804) has the molecular formula C21H18ClF3N4O2S and a molecular weight of 482.92 g/mol. Its IUPAC name is 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 89267804
• Molecular Formula: C21H18ClF3N4O2S
• Molecular Weight: 482.92 g/mol
• Exact Mass: 482.08
• IUPAC Name: 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: Cc1cc2nc(NC(=O)COc3cc(C(F)(F)F)nn3C3=CC=CCC3Cl)sc2cc1C
• InChI: InChI=1S/C21H18ClF3N4O2S/c1-11-7-14-16(8-12(11)2)32-20(26-14)27-18(30)10-31-19-9-17(21(23,24)25)28-29(19)15-6-4-3-5-13(15)22/h3-4,6-9,13H,5,10H2,1-2H3,(H,26,27,30)
• InChIKey: ZVNADEOENMQRRU-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.92
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide (CID 89267804) is 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide is Cc1cc2nc(NC(=O)COc3cc(C(F)(F)F)nn3C3=CC=CCC3Cl)sc2cc1C.

What is the InChIKey of 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is ZVNADEOENMQRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O2S/c1-11-7-14-16(8-12(11)2)32-20(26-14)27-18(30)10-31-19-9-17(21(23,24)25)28-29(19)15-6-4-3-5-13(15)22/h3-4,6-9,13H,5,10H2,1-2H3,(H,26,27,30).

What are the key properties of 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide?

2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 482.92 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(6-chlorocyclohexa-1,3-dien-1-yl)-3-(trifluoromethyl)pyrazol-5-yl]oxy-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 89267804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).