(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one

C26H22ClF3N6O2S — CID 58311762

About (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one (PubChem CID 58311762) has the molecular formula C26H22ClF3N6O2S and a molecular weight of 575.02 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-oxo-1,3,8-triazaspiro[4.5]decan-8-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-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one
• PubChem CID: 58311762
• Molecular Formula: C26H22ClF3N6O2S
• Molecular Weight: 575.02 g/mol
• Exact Mass: 574.12
• IUPAC Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCC3(CC2)NCNC3=O)S/C1=C\c1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1
• InChI: InChI=1S/C26H22ClF3N6O2S/c27-18-3-2-16(19(11-18)26(28,29)30)13-36-20-4-1-15(9-17(20)12-33-36)10-21-22(37)34-24(39-21)35-7-5-25(6-8-35)23(38)31-14-32-25/h1-4,9-12,32H,5-8,13-14H2,(H,31,38)/b21-10-
• InChIKey: OXWRHQPONWYKOU-FBHDLOMBSA-N
• XLogP: 4.24
• TPSA: 91.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.02
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-oxo-1,3,8-triazaspiro[4.5]decan-8-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-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one (CID 58311762) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-oxo-1,3,8-triazaspiro[4.5]decan-8-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-oxo-1,3,8-triazaspiro[4.5]decan-8-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-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one is O=C1N=C(N2CCC3(CC2)NCNC3=O)S/C1=C\c1ccc2c(cnn2Cc2ccc(Cl)cc2C(F)(F)F)c1.

What is the InChIKey of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one?

The InChIKey is OXWRHQPONWYKOU-FBHDLOMBSA-N. The full InChI is InChI=1S/C26H22ClF3N6O2S/c27-18-3-2-16(19(11-18)26(28,29)30)13-36-20-4-1-15(9-17(20)12-33-36)10-21-22(37)34-24(39-21)35-7-5-25(6-8-35)23(38)31-14-32-25/h1-4,9-12,32H,5-8,13-14H2,(H,31,38)/b21-10-.

What are the key properties of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one?

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one has a molecular weight of 575.02 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 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-oxo-1,3,8-triazaspiro[4.5]decan-8-yl)-1,3-thiazol-4-one is sourced from PubChem (CID 58311762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).