(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-one

C26H23ClF3N5OS — CID 58311647

About (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-one

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-one (PubChem CID 58311647) has the molecular formula C26H23ClF3N5OS and a molecular weight of 546.02 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-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-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-one
• PubChem CID: 58311647
• Molecular Formula: C26H23ClF3N5OS
• Molecular Weight: 546.02 g/mol
• Exact Mass: 545.13
• IUPAC Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-one
• SMILES: CN1C[C@H]2CC[C@@H](C1)N2C1=NC(=O)/C(=C/c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1
• InChI: InChI=1S/C26H23ClF3N5OS/c1-33-13-19-5-6-20(14-33)35(19)25-32-24(36)23(37-25)9-15-2-7-22-17(8-15)11-31-34(22)12-16-3-4-18(27)10-21(16)26(28,29)30/h2-4,7-11,19-20H,5-6,12-14H2,1H3/b23-9-/t19-,20+
• InChIKey: JCGVSFHSGNSSBZ-FQEGTTPQSA-N
• XLogP: 5.51
• TPSA: 53.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.02
LogP ≤ 5	5.51
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-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-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-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-one (CID 58311647) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-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-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-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-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-one is CN1C[C@H]2CC[C@@H](C1)N2C1=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-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-one?

The InChIKey is JCGVSFHSGNSSBZ-FQEGTTPQSA-N. The full InChI is InChI=1S/C26H23ClF3N5OS/c1-33-13-19-5-6-20(14-33)35(19)25-32-24(36)23(37-25)9-15-2-7-22-17(8-15)11-31-34(22)12-16-3-4-18(27)10-21(16)26(28,29)30/h2-4,7-11,19-20H,5-6,12-14H2,1H3/b23-9-/t19-,20+.

What are the key properties of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-one?

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-one has a molecular weight of 546.02 g/mol, XLogP of 5.51, 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-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 58311647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).