ethane;(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-prop-1-en-2-yloxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate

C26H23F2N3O6S — CID 157307553

About ethane;(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-prop-1-en-2-yloxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate

ethane;(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-prop-1-en-2-yloxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate (PubChem CID 157307553) has the molecular formula C26H23F2N3O6S and a molecular weight of 543.55 g/mol. Its IUPAC name is ethane;(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-prop-1-en-2-yloxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethane;(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-prop-1-en-2-yloxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate
• PubChem CID: 157307553
• Molecular Formula: C26H23F2N3O6S
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.13
• IUPAC Name: ethane;(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-prop-1-en-2-yloxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate
• SMILES: C=C(C)Oc1c(/C=C/c2nc3sccn3c2C(=O)Oc2ccc([N+](=O)[O-])cc2)cccc1OC(F)F.CC
• InChI: InChI=1S/C24H17F2N3O6S.C2H6/c1-14(2)33-21-15(4-3-5-19(21)35-23(25)26)6-11-18-20(28-12-13-36-24(28)27-18)22(30)34-17-9-7-16(8-10-17)29(31)32;1-2/h3-13,23H,1H2,2H3;1-2H3/b11-6+
• InChIKey: BCQWEAICVYALBG-ICSBZGNSSA-N
• XLogP: 7.23
• 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	7.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 ethane;(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-prop-1-en-2-yloxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate?

The IUPAC name of ethane;(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-prop-1-en-2-yloxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate (CID 157307553) is ethane;(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-prop-1-en-2-yloxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate.

What is the SMILES notation for ethane;(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-prop-1-en-2-yloxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate?

The canonical SMILES for ethane;(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-prop-1-en-2-yloxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate is C=C(C)Oc1c(/C=C/c2nc3sccn3c2C(=O)Oc2ccc([N+](=O)[O-])cc2)cccc1OC(F)F.CC.

What is the InChIKey of ethane;(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-prop-1-en-2-yloxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate?

The InChIKey is BCQWEAICVYALBG-ICSBZGNSSA-N. The full InChI is InChI=1S/C24H17F2N3O6S.C2H6/c1-14(2)33-21-15(4-3-5-19(21)35-23(25)26)6-11-18-20(28-12-13-36-24(28)27-18)22(30)34-17-9-7-16(8-10-17)29(31)32;1-2/h3-13,23H,1H2,2H3;1-2H3/b11-6+;.

What are the key properties of ethane;(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-prop-1-en-2-yloxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate?

ethane;(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-prop-1-en-2-yloxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate has a molecular weight of 543.55 g/mol, XLogP of 7.23, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;(4-nitrophenyl) 6-[(E)-2-[3-(difluoromethoxy)-2-prop-1-en-2-yloxyphenyl]ethenyl]imidazo[2,1-b][1,3]thiazole-5-carboxylate is sourced from PubChem (CID 157307553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).