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

C24H21ClF3N5OS — CID 67241277

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one (PubChem CID 67241277) 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-(2-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-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one
• PubChem CID: 67241277
• 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-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one
• SMILES: CC1CNCCN1C1=NC(=O)/C(=C/c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1
• InChI: InChI=1S/C24H21ClF3N5OS/c1-14-11-29-6-7-32(14)23-31-22(34)21(35-23)9-15-2-5-20-17(8-15)12-30-33(20)13-16-3-4-18(25)10-19(16)24(26,27)28/h2-5,8-10,12,14,29H,6-7,11,13H2,1H3/b21-9-
• InChIKey: RRYRLURXEIDUID-NKVSQWTQSA-N
• XLogP: 5.02
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.98
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
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-(2-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-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one (CID 67241277) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-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-(2-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-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one is CC1CNCCN1C1=NC(=O)/C(=C/c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1.

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

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

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one has a molecular weight of 519.98 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 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-(2-methylpiperazin-1-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 67241277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).