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

C24H21ClF3N5OS — CID 58311689

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 58311689) has the molecular formula C24H21ClF3N5OS and a molecular weight of 519.98 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-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-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 58311689
• Molecular Formula: C24H21ClF3N5OS
• Molecular Weight: 519.98 g/mol
• Exact Mass: 519.11
• IUPAC Name: (5Z)-5-[[1-[[4-chloro-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(Cl)cc4C(F)(F)F)c3)S2)CC1
• InChI: InChI=1S/C24H21ClF3N5OS/c1-31-6-8-32(9-7-31)23-30-22(34)21(35-23)11-15-2-5-20-17(10-15)13-29-33(20)14-16-3-4-18(25)12-19(16)24(26,27)28/h2-5,10-13H,6-9,14H2,1H3/b21-11-
• InChIKey: GDGZETVCLKUFFO-NHDPSOOVSA-N
• XLogP: 4.97
• TPSA: 53.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.98
LogP ≤ 5	4.97
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-chloro-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-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 58311689) is (5Z)-5-[[1-[[4-chloro-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-chloro-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-chloro-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(Cl)cc4C(F)(F)F)c3)S2)CC1.

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

The InChIKey is GDGZETVCLKUFFO-NHDPSOOVSA-N. The full InChI is InChI=1S/C24H21ClF3N5OS/c1-31-6-8-32(9-7-31)23-30-22(34)21(35-23)11-15-2-5-20-17(10-15)13-29-33(20)14-16-3-4-18(25)12-19(16)24(26,27)28/h2-5,10-13H,6-9,14H2,1H3/b21-11-.

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 519.98 g/mol, XLogP of 4.97, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 58311689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).