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

C27H28F3N5O3S — CID 58311495

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

(5Z)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 58311495) has the molecular formula C27H28F3N5O3S and a molecular weight of 559.61 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-(2-methoxyethoxy)-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-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 58311495
• Molecular Formula: C27H28F3N5O3S
• Molecular Weight: 559.61 g/mol
• Exact Mass: 559.19
• IUPAC Name: (5Z)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
• SMILES: COCCOc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN(C)CC5)=NC4=O)ccc32)c(C(F)(F)F)c1
• InChI: InChI=1S/C27H28F3N5O3S/c1-33-7-9-34(10-8-33)26-32-25(36)24(39-26)14-18-3-6-23-20(13-18)16-31-35(23)17-19-4-5-21(38-12-11-37-2)15-22(19)27(28,29)30/h3-6,13-16H,7-12,17H2,1-2H3/b24-14-
• InChIKey: UISXDCMZGHDFSV-OYKKKHCWSA-N
• XLogP: 4.35
• TPSA: 72.19 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.61
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[1-[[4-(2-methoxyethoxy)-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-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 58311495) is (5Z)-5-[[1-[[4-(2-methoxyethoxy)-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-(2-methoxyethoxy)-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-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is COCCOc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCN(C)CC5)=NC4=O)ccc32)c(C(F)(F)F)c1.

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

The InChIKey is UISXDCMZGHDFSV-OYKKKHCWSA-N. The full InChI is InChI=1S/C27H28F3N5O3S/c1-33-7-9-34(10-8-33)26-32-25(36)24(39-26)14-18-3-6-23-20(13-18)16-31-35(23)17-19-4-5-21(38-12-11-37-2)15-22(19)27(28,29)30/h3-6,13-16H,7-12,17H2,1-2H3/b24-14-.

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

(5Z)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 559.61 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[4-(2-methoxyethoxy)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 58311495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).