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

C25H23F4N5O2S — CID 58311853

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

(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one (PubChem CID 58311853) has the molecular formula C25H23F4N5O2S and a molecular weight of 533.55 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 58311853
• Molecular Formula: C25H23F4N5O2S
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.15
• IUPAC Name: (5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1ccc2c(cnn2Cc2ccc(F)cc2C(F)(F)F)c1
• InChI: InChI=1S/C25H23F4N5O2S/c26-19-3-2-17(20(13-19)25(27,28)29)15-34-21-4-1-16(11-18(21)14-30-34)12-22-23(36)31-24(37-22)33-7-5-32(6-8-33)9-10-35/h1-4,11-14,35H,5-10,15H2/b22-12-
• InChIKey: CILMLMSTWKFKOV-UUYOSTAYSA-N
• XLogP: 3.82
• TPSA: 73.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	3.82
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-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one (CID 58311853) is (5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one is O=C1N=C(N2CCN(CCO)CC2)S/C1=C\c1ccc2c(cnn2Cc2ccc(F)cc2C(F)(F)F)c1.

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

The InChIKey is CILMLMSTWKFKOV-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H23F4N5O2S/c26-19-3-2-17(20(13-19)25(27,28)29)15-34-21-4-1-16(11-18(21)14-30-34)12-22-23(36)31-24(37-22)33-7-5-32(6-8-33)9-10-35/h1-4,11-14,35H,5-10,15H2/b22-12-.

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

(5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one has a molecular weight of 533.55 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 58311853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).