(5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

C24H22F3N5O2S — CID 58311673

About (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one

(5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 58311673) has the molecular formula C24H22F3N5O2S and a molecular weight of 501.53 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 58311673
• Molecular Formula: C24H22F3N5O2S
• Molecular Weight: 501.53 g/mol
• Exact Mass: 501.14
• IUPAC Name: (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
• SMILES: CN1CCN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(O)cc4C(F)(F)F)c3)S2)CC1
• InChI: InChI=1S/C24H22F3N5O2S/c1-30-6-8-31(9-7-30)23-29-22(34)21(35-23)11-15-2-5-20-17(10-15)13-28-32(20)14-16-3-4-18(33)12-19(16)24(25,26)27/h2-5,10-13,33H,6-9,14H2,1H3/b21-11-
• InChIKey: VJIMZOITFKIMAY-NHDPSOOVSA-N
• XLogP: 4.03
• TPSA: 73.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.53
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
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 (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 58311673) is (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(O)cc4C(F)(F)F)c3)S2)CC1.

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

The InChIKey is VJIMZOITFKIMAY-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H22F3N5O2S/c1-30-6-8-31(9-7-30)23-29-22(34)21(35-23)11-15-2-5-20-17(10-15)13-28-32(20)14-16-3-4-18(33)12-19(16)24(25,26)27/h2-5,10-13,33H,6-9,14H2,1H3/b21-11-.

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

(5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 501.53 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[4-hydroxy-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 58311673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).