[4-[[5-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] methanesulfonate

C25H24F3N5O4S2 — CID 58311696

About [4-[[5-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] methanesulfonate

[4-[[5-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] methanesulfonate (PubChem CID 58311696) has the molecular formula C25H24F3N5O4S2 and a molecular weight of 579.63 g/mol. Its IUPAC name is [4-[[5-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] methanesulfonate.

Molecular Properties

• Compound Name: [4-[[5-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] methanesulfonate
• PubChem CID: 58311696
• Molecular Formula: C25H24F3N5O4S2
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.12
• IUPAC Name: [4-[[5-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] methanesulfonate
• SMILES: CN1CCN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(OS(C)(=O)=O)cc4C(F)(F)F)c3)S2)CC1
• InChI: InChI=1S/C25H24F3N5O4S2/c1-31-7-9-32(10-8-31)24-30-23(34)22(38-24)12-16-3-6-21-18(11-16)14-29-33(21)15-17-4-5-19(37-39(2,35)36)13-20(17)25(26,27)28/h3-6,11-14H,7-10,15H2,1-2H3/b22-12-
• InChIKey: YNHCIIGATHZOFQ-UUYOSTAYSA-N
• XLogP: 3.66
• TPSA: 97.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] methanesulfonate?

The IUPAC name of [4-[[5-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] methanesulfonate (CID 58311696) is [4-[[5-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] methanesulfonate.

What is the SMILES notation for [4-[[5-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] methanesulfonate?

The canonical SMILES for [4-[[5-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] methanesulfonate is CN1CCN(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(OS(C)(=O)=O)cc4C(F)(F)F)c3)S2)CC1.

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

The InChIKey is YNHCIIGATHZOFQ-UUYOSTAYSA-N. The full InChI is InChI=1S/C25H24F3N5O4S2/c1-31-7-9-32(10-8-31)24-30-23(34)22(38-24)12-16-3-6-21-18(11-16)14-29-33(21)15-17-4-5-19(37-39(2,35)36)13-20(17)25(26,27)28/h3-6,11-14H,7-10,15H2,1-2H3/b22-12-.

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

[4-[[5-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] methanesulfonate has a molecular weight of 579.63 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-[(Z)-[2-(4-methylpiperazin-1-yl)-4-oxo-1,3-thiazol-5-ylidene]methyl]indazol-1-yl]methyl]-3-(trifluoromethyl)phenyl] methanesulfonate is sourced from PubChem (CID 58311696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).