(2E)-3-(5-methyl-2-propan-2-ylphenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C31H25F3N6O2S — CID 172941758

About (2E)-3-(5-methyl-2-propan-2-ylphenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-3-(5-methyl-2-propan-2-ylphenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 172941758) has the molecular formula C31H25F3N6O2S and a molecular weight of 602.64 g/mol. Its IUPAC name is (2E)-3-(5-methyl-2-propan-2-ylphenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E)-3-(5-methyl-2-propan-2-ylphenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 172941758
• Molecular Formula: C31H25F3N6O2S
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.17
• IUPAC Name: (2E)-3-(5-methyl-2-propan-2-ylphenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N/N=Cc2ccc3c(ccc4c3ncn4-c3ccc(OC(F)(F)F)cc3)n2)c1
• InChI: InChI=1S/C31H25F3N6O2S/c1-18(2)23-10-4-19(3)14-27(23)40-28(41)16-43-30(40)38-36-15-20-5-11-24-25(37-20)12-13-26-29(24)35-17-39(26)21-6-8-22(9-7-21)42-31(32,33)34/h4-15,17-18H,16H2,1-3H3/b36-15?,38-30+
• InChIKey: BLHWWGONAAATEL-GSAVPQLJSA-N
• XLogP: 7.37
• TPSA: 84.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-(5-methyl-2-propan-2-ylphenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E)-3-(5-methyl-2-propan-2-ylphenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 172941758) is (2E)-3-(5-methyl-2-propan-2-ylphenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E)-3-(5-methyl-2-propan-2-ylphenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E)-3-(5-methyl-2-propan-2-ylphenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N/N=Cc2ccc3c(ccc4c3ncn4-c3ccc(OC(F)(F)F)cc3)n2)c1.

What is the InChIKey of (2E)-3-(5-methyl-2-propan-2-ylphenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is BLHWWGONAAATEL-GSAVPQLJSA-N. The full InChI is InChI=1S/C31H25F3N6O2S/c1-18(2)23-10-4-19(3)14-27(23)40-28(41)16-43-30(40)38-36-15-20-5-11-24-25(37-20)12-13-26-29(24)35-17-39(26)21-6-8-22(9-7-21)42-31(32,33)34/h4-15,17-18H,16H2,1-3H3/b36-15?,38-30+.

What are the key properties of (2E)-3-(5-methyl-2-propan-2-ylphenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

(2E)-3-(5-methyl-2-propan-2-ylphenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 602.64 g/mol, XLogP of 7.37, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-(5-methyl-2-propan-2-ylphenyl)-2-[[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 172941758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).