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

C23H18ClF3N4OS — CID 58391514

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(prop-2-enyl)amino]-1,3-thiazol-4-one (PubChem CID 58391514) has the molecular formula C23H18ClF3N4OS and a molecular weight of 490.94 g/mol. Its IUPAC name is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(prop-2-enyl)amino]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(prop-2-enyl)amino]-1,3-thiazol-4-one
• PubChem CID: 58391514
• Molecular Formula: C23H18ClF3N4OS
• Molecular Weight: 490.94 g/mol
• Exact Mass: 490.08
• IUPAC Name: (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(prop-2-enyl)amino]-1,3-thiazol-4-one
• SMILES: C=CCN(C)C1=NC(=O)/C(=C/c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)S1
• InChI: InChI=1S/C23H18ClF3N4OS/c1-3-8-30(2)22-29-21(32)20(33-22)10-14-4-7-19-16(9-14)12-28-31(19)13-15-5-6-17(24)11-18(15)23(25,26)27/h3-7,9-12H,1,8,13H2,2H3/b20-10-
• InChIKey: SDHPHDPFUFZDOR-JMIUGGIZSA-N
• XLogP: 5.84
• TPSA: 50.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.94
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[methyl(prop-2-enyl)amino]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(prop-2-enyl)amino]-1,3-thiazol-4-one (CID 58391514) is (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(prop-2-enyl)amino]-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-[methyl(prop-2-enyl)amino]-1,3-thiazol-4-one?

The canonical SMILES for (5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(prop-2-enyl)amino]-1,3-thiazol-4-one is C=CCN(C)C1=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-[methyl(prop-2-enyl)amino]-1,3-thiazol-4-one?

The InChIKey is SDHPHDPFUFZDOR-JMIUGGIZSA-N. The full InChI is InChI=1S/C23H18ClF3N4OS/c1-3-8-30(2)22-29-21(32)20(33-22)10-14-4-7-19-16(9-14)12-28-31(19)13-15-5-6-17(24)11-18(15)23(25,26)27/h3-7,9-12H,1,8,13H2,2H3/b20-10-.

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

(5Z)-5-[[1-[[4-chloro-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl(prop-2-enyl)amino]-1,3-thiazol-4-one has a molecular weight of 490.94 g/mol, XLogP of 5.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 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-[methyl(prop-2-enyl)amino]-1,3-thiazol-4-one is sourced from PubChem (CID 58391514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).