5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]-1,3-thiazol-4-one

C28H22ClF3N4O3S — CID 67348994

About 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]-1,3-thiazol-4-one

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]-1,3-thiazol-4-one (PubChem CID 67348994) has the molecular formula C28H22ClF3N4O3S and a molecular weight of 587.02 g/mol. Its IUPAC name is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]-1,3-thiazol-4-one
• PubChem CID: 67348994
• Molecular Formula: C28H22ClF3N4O3S
• Molecular Weight: 587.02 g/mol
• Exact Mass: 586.11
• IUPAC Name: 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]-1,3-thiazol-4-one
• SMILES: CN(CC(O)c1ccc(O)cc1)C1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1
• InChI: InChI=1S/C28H22ClF3N4O3S/c1-35(15-24(38)17-4-7-21(37)8-5-17)27-34-26(39)25(40-27)11-16-2-9-23-19(10-16)13-33-36(23)14-18-3-6-20(29)12-22(18)28(30,31)32/h2-13,24,37-38H,14-15H2,1H3
• InChIKey: BVFNREFZYLSWAR-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 90.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.02
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]-1,3-thiazol-4-one?

The IUPAC name of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]-1,3-thiazol-4-one (CID 67348994) is 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]-1,3-thiazol-4-one?

The canonical SMILES for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]-1,3-thiazol-4-one is CN(CC(O)c1ccc(O)cc1)C1=NC(=O)C(=Cc2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1.

What is the InChIKey of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]-1,3-thiazol-4-one?

The InChIKey is BVFNREFZYLSWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N4O3S/c1-35(15-24(38)17-4-7-21(37)8-5-17)27-34-26(39)25(40-27)11-16-2-9-23-19(10-16)13-33-36(23)14-18-3-6-20(29)12-22(18)28(30,31)32/h2-13,24,37-38H,14-15H2,1H3.

What are the key properties of 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]-1,3-thiazol-4-one?

5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]-1,3-thiazol-4-one has a molecular weight of 587.02 g/mol, XLogP of 6.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]-methylamino]-1,3-thiazol-4-one is sourced from PubChem (CID 67348994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).