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

C27H26F3N5OS — CID 58311542

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

(5Z)-5-[[1-[[4-cyclopropyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 58311542) has the molecular formula C27H26F3N5OS and a molecular weight of 525.60 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-cyclopropyl-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-cyclopropyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 58311542
• Molecular Formula: C27H26F3N5OS
• Molecular Weight: 525.60 g/mol
• Exact Mass: 525.18
• IUPAC Name: (5Z)-5-[[1-[[4-cyclopropyl-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(C5CC5)cc4C(F)(F)F)c3)S2)CC1
• InChI: InChI=1S/C27H26F3N5OS/c1-33-8-10-34(11-9-33)26-32-25(36)24(37-26)13-17-2-7-23-21(12-17)15-31-35(23)16-20-6-5-19(18-3-4-18)14-22(20)27(28,29)30/h2,5-7,12-15,18H,3-4,8-11,16H2,1H3/b24-13-
• InChIKey: GNFDHFNXZQSRSR-CFRMEGHHSA-N
• XLogP: 5.20
• TPSA: 53.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.60
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-cyclopropyl-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-cyclopropyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 58311542) is (5Z)-5-[[1-[[4-cyclopropyl-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-cyclopropyl-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-cyclopropyl-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(C5CC5)cc4C(F)(F)F)c3)S2)CC1.

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

The InChIKey is GNFDHFNXZQSRSR-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H26F3N5OS/c1-33-8-10-34(11-9-33)26-32-25(36)24(37-26)13-17-2-7-23-21(12-17)15-31-35(23)16-20-6-5-19(18-3-4-18)14-22(20)27(28,29)30/h2,5-7,12-15,18H,3-4,8-11,16H2,1H3/b24-13-.

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

(5Z)-5-[[1-[[4-cyclopropyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 525.60 g/mol, XLogP of 5.20, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[4-cyclopropyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 58311542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).