5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-4-ol

C25H21ClF3N5OS — CID 123388436

About 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-4-ol

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-4-ol (PubChem CID 123388436) has the molecular formula C25H21ClF3N5OS and a molecular weight of 531.99 g/mol. Its IUPAC name is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-4-ol.

Molecular Properties

• Compound Name: 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-4-ol
• PubChem CID: 123388436
• Molecular Formula: C25H21ClF3N5OS
• Molecular Weight: 531.99 g/mol
• Exact Mass: 531.11
• IUPAC Name: 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-4-ol
• SMILES: CN1CC2CC1CN2c1nc(O)c(C(=Cc2ccc(Cl)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1
• InChI: InChI=1S/C25H21ClF3N5OS/c1-33-11-18-9-17(33)12-34(18)24-31-23(35)22(36-24)19(13-3-5-21-15(6-13)10-30-32-21)7-14-2-4-16(26)8-20(14)25(27,28)29/h2-8,10,17-18,35H,9,11-12H2,1H3,(H,30,32)
• InChIKey: SWZBIVMYDUBCEV-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 68.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.99
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-4-ol?

The IUPAC name of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-4-ol (CID 123388436) is 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-4-ol?

The canonical SMILES for 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-4-ol is CN1CC2CC1CN2c1nc(O)c(C(=Cc2ccc(Cl)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1.

What is the InChIKey of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-4-ol?

The InChIKey is SWZBIVMYDUBCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClF3N5OS/c1-33-11-18-9-17(33)12-34(18)24-31-23(35)22(36-24)19(13-3-5-21-15(6-13)10-30-32-21)7-14-2-4-16(26)8-20(14)25(27,28)29/h2-8,10,17-18,35H,9,11-12H2,1H3,(H,30,32).

What are the key properties of 5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-4-ol?

5-[2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-4-ol has a molecular weight of 531.99 g/mol, XLogP of 5.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-thiazol-4-ol is sourced from PubChem (CID 123388436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).