(2E)-3-(2,6-dimethylphenyl)-2-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

C29H21F3N6O2S — CID 121484775

About (2E)-3-(2,6-dimethylphenyl)-2-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one

(2E)-3-(2,6-dimethylphenyl)-2-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (PubChem CID 121484775) has the molecular formula C29H21F3N6O2S and a molecular weight of 574.59 g/mol. Its IUPAC name is (2E)-3-(2,6-dimethylphenyl)-2-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E)-3-(2,6-dimethylphenyl)-2-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• PubChem CID: 121484775
• Molecular Formula: C29H21F3N6O2S
• Molecular Weight: 574.59 g/mol
• Exact Mass: 574.14
• IUPAC Name: (2E)-3-(2,6-dimethylphenyl)-2-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one
• SMILES: Cc1cccc(C)c1N1C(=O)CS/C1=N/N=C/c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)n1
• InChI: InChI=1S/C29H21F3N6O2S/c1-17-4-3-5-18(2)27(17)38-25(39)15-41-28(38)36-34-14-19-6-11-22-23(35-19)12-13-24-26(22)33-16-37(24)20-7-9-21(10-8-20)40-29(30,31)32/h3-14,16H,15H2,1-2H3/b34-14+,36-28+
• InChIKey: FDDMVCFVPOFSHI-YSMHFCRLSA-N
• XLogP: 6.56
• TPSA: 84.97 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.59
LogP ≤ 5	6.56
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-(2,6-dimethylphenyl)-2-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E)-3-(2,6-dimethylphenyl)-2-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one (CID 121484775) is (2E)-3-(2,6-dimethylphenyl)-2-[(E)-[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-(2,6-dimethylphenyl)-2-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E)-3-(2,6-dimethylphenyl)-2-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is Cc1cccc(C)c1N1C(=O)CS/C1=N/N=C/c1ccc2c(ccc3c2ncn3-c2ccc(OC(F)(F)F)cc2)n1.

What is the InChIKey of (2E)-3-(2,6-dimethylphenyl)-2-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

The InChIKey is FDDMVCFVPOFSHI-YSMHFCRLSA-N. The full InChI is InChI=1S/C29H21F3N6O2S/c1-17-4-3-5-18(2)27(17)38-25(39)15-41-28(38)36-34-14-19-6-11-22-23(35-19)12-13-24-26(22)33-16-37(24)20-7-9-21(10-8-20)40-29(30,31)32/h3-14,16H,15H2,1-2H3/b34-14+,36-28+.

What are the key properties of (2E)-3-(2,6-dimethylphenyl)-2-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one?

(2E)-3-(2,6-dimethylphenyl)-2-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one has a molecular weight of 574.59 g/mol, XLogP of 6.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-(2,6-dimethylphenyl)-2-[(E)-[3-[4-(trifluoromethoxy)phenyl]imidazo[4,5-f]quinolin-7-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 121484775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).