(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate

C26H23F2N3O6S — CID 86761710

About (4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate

(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate (PubChem CID 86761710) has the molecular formula C26H23F2N3O6S and a molecular weight of 543.55 g/mol. Its IUPAC name is (4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate.

Molecular Properties

• Compound Name: (4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate
• PubChem CID: 86761710
• Molecular Formula: C26H23F2N3O6S
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.13
• IUPAC Name: (4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate
• SMILES: CC(C)(C)COc1c(/C=C/c2nc3sccn3c2C(=O)Oc2ccc([N+](=O)[O-])cc2)cccc1OC(F)F
• InChI: InChI=1S/C26H23F2N3O6S/c1-26(2,3)15-35-22-16(5-4-6-20(22)37-24(27)28)7-12-19-21(30-13-14-38-25(30)29-19)23(32)36-18-10-8-17(9-11-18)31(33)34/h4-14,24H,15H2,1-3H3/b12-7+
• InChIKey: ATZOLNZQIDDKEI-KPKJPENVSA-N
• XLogP: 6.72
• TPSA: 105.20 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate?

The IUPAC name of (4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate (CID 86761710) is (4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate.

What is the SMILES notation for (4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate?

The canonical SMILES for (4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate is CC(C)(C)COc1c(/C=C/c2nc3sccn3c2C(=O)Oc2ccc([N+](=O)[O-])cc2)cccc1OC(F)F.

What is the InChIKey of (4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate?

The InChIKey is ATZOLNZQIDDKEI-KPKJPENVSA-N. The full InChI is InChI=1S/C26H23F2N3O6S/c1-26(2,3)15-35-22-16(5-4-6-20(22)37-24(27)28)7-12-19-21(30-13-14-38-25(30)29-19)23(32)36-18-10-8-17(9-11-18)31(33)34/h4-14,24H,15H2,1-3H3/b12-7+.

What are the key properties of (4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate?

(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate has a molecular weight of 543.55 g/mol, XLogP of 6.72, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-(2,2-dimethylpropoxy)phenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 86761710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).