5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-hydroxybutyl(methyl)amino]-1,3-thiazol-4-ol

C24H22ClF3N4O2S — CID 123371846

About 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-hydroxybutyl(methyl)amino]-1,3-thiazol-4-ol

5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-hydroxybutyl(methyl)amino]-1,3-thiazol-4-ol (PubChem CID 123371846) has the molecular formula C24H22ClF3N4O2S and a molecular weight of 522.98 g/mol. Its IUPAC name is 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-hydroxybutyl(methyl)amino]-1,3-thiazol-4-ol.

Molecular Properties

• Compound Name: 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-hydroxybutyl(methyl)amino]-1,3-thiazol-4-ol
• PubChem CID: 123371846
• Molecular Formula: C24H22ClF3N4O2S
• Molecular Weight: 522.98 g/mol
• Exact Mass: 522.11
• IUPAC Name: 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-hydroxybutyl(methyl)amino]-1,3-thiazol-4-ol
• SMILES: CCC(O)CN(C)c1nc(O)c(/C(=C/c2ccc(Cl)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1
• InChI: InChI=1S/C24H22ClF3N4O2S/c1-3-17(33)12-32(2)23-30-22(34)21(35-23)18(13-5-7-20-15(8-13)11-29-31-20)9-14-4-6-16(25)10-19(14)24(26,27)28/h4-11,17,33-34H,3,12H2,1-2H3,(H,29,31)/b18-9+
• InChIKey: WVALFUZOVOGOLD-GIJQJNRQSA-N
• XLogP: 6.19
• TPSA: 85.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.98
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
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-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-hydroxybutyl(methyl)amino]-1,3-thiazol-4-ol?

The IUPAC name of 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-hydroxybutyl(methyl)amino]-1,3-thiazol-4-ol (CID 123371846) is 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-hydroxybutyl(methyl)amino]-1,3-thiazol-4-ol.

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

The canonical SMILES for 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-hydroxybutyl(methyl)amino]-1,3-thiazol-4-ol is CCC(O)CN(C)c1nc(O)c(/C(=C/c2ccc(Cl)cc2C(F)(F)F)c2ccc3[nH]ncc3c2)s1.

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

The InChIKey is WVALFUZOVOGOLD-GIJQJNRQSA-N. The full InChI is InChI=1S/C24H22ClF3N4O2S/c1-3-17(33)12-32(2)23-30-22(34)21(35-23)18(13-5-7-20-15(8-13)11-29-31-20)9-14-4-6-16(25)10-19(14)24(26,27)28/h4-11,17,33-34H,3,12H2,1-2H3,(H,29,31)/b18-9+.

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

5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-hydroxybutyl(methyl)amino]-1,3-thiazol-4-ol has a molecular weight of 522.98 g/mol, XLogP of 6.19, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(E)-2-[4-chloro-2-(trifluoromethyl)phenyl]-1-(1H-indazol-5-yl)ethenyl]-2-[2-hydroxybutyl(methyl)amino]-1,3-thiazol-4-ol is sourced from PubChem (CID 123371846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).