5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol

C26H25ClF3N5O2S — CID 123222546

About 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol (PubChem CID 123222546) has the molecular formula C26H25ClF3N5O2S and a molecular weight of 564.03 g/mol. Its IUPAC name is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol.

Molecular Properties

• Compound Name: 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol
• PubChem CID: 123222546
• Molecular Formula: C26H25ClF3N5O2S
• Molecular Weight: 564.03 g/mol
• Exact Mass: 563.14
• IUPAC Name: 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol
• SMILES: COCCN1CCN(c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1
• InChI: InChI=1S/C26H25ClF3N5O2S/c1-37-11-10-34-6-8-35(9-7-34)25-32-24(36)23(38-25)20(16-3-5-22-18(12-16)15-31-33-22)13-17-2-4-19(27)14-21(17)26(28,29)30/h2-5,12-15,36H,6-11H2,1H3,(H,31,33)
• InChIKey: KIRIZYCWBUKQAB-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 77.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.03
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol?

The IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol (CID 123222546) is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol.

What is the SMILES notation for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol?

The canonical SMILES for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol is COCCN1CCN(c2nc(O)c(C(=Cc3ccc(Cl)cc3C(F)(F)F)c3ccc4[nH]ncc4c3)s2)CC1.

What is the InChIKey of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol?

The InChIKey is KIRIZYCWBUKQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N5O2S/c1-37-11-10-34-6-8-35(9-7-34)25-32-24(36)23(38-25)20(16-3-5-22-18(12-16)15-31-33-22)13-17-2-4-19(27)14-21(17)26(28,29)30/h2-5,12-15,36H,6-11H2,1H3,(H,31,33).

What are the key properties of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol?

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol has a molecular weight of 564.03 g/mol, XLogP of 5.75, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[4-(2-methoxyethyl)piperazin-1-yl]-1,3-thiazol-4-ol is sourced from PubChem (CID 123222546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).