(2Z)-2-[(E)-[4-[1,4-dimethyl-5-[3-oxo-6-(trifluoromethoxy)-1H-isoindol-2-yl]pyrazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

C34H31F3N6O3S — CID 172605304

About (2Z)-2-[(E)-[4-[1,4-dimethyl-5-[3-oxo-6-(trifluoromethoxy)-1H-isoindol-2-yl]pyrazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one

(2Z)-2-[(E)-[4-[1,4-dimethyl-5-[3-oxo-6-(trifluoromethoxy)-1H-isoindol-2-yl]pyrazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (PubChem CID 172605304) has the molecular formula C34H31F3N6O3S and a molecular weight of 660.72 g/mol. Its IUPAC name is (2Z)-2-[(E)-[4-[1,4-dimethyl-5-[3-oxo-6-(trifluoromethoxy)-1H-isoindol-2-yl]pyrazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2Z)-2-[(E)-[4-[1,4-dimethyl-5-[3-oxo-6-(trifluoromethoxy)-1H-isoindol-2-yl]pyrazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• PubChem CID: 172605304
• Molecular Formula: C34H31F3N6O3S
• Molecular Weight: 660.72 g/mol
• Exact Mass: 660.21
• IUPAC Name: (2Z)-2-[(E)-[4-[1,4-dimethyl-5-[3-oxo-6-(trifluoromethoxy)-1H-isoindol-2-yl]pyrazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one
• SMILES: Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\N=C\c2ccc(-c3nn(C)c(N4Cc5cc(OC(F)(F)F)ccc5C4=O)c3C)cc2)c1
• InChI: InChI=1S/C34H31F3N6O3S/c1-19(2)26-12-6-20(3)14-28(26)43-29(44)18-47-33(43)39-38-16-22-7-9-23(10-8-22)30-21(4)31(41(5)40-30)42-17-24-15-25(46-34(35,36)37)11-13-27(24)32(42)45/h6-16,19H,17-18H2,1-5H3/b38-16+,39-33-
• InChIKey: XNQHUGNXBWRFSE-SDCWFKLHSA-N
• XLogP: 7.36
• TPSA: 92.39 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	660.72
LogP ≤ 5	7.36
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 (2Z)-2-[(E)-[4-[1,4-dimethyl-5-[3-oxo-6-(trifluoromethoxy)-1H-isoindol-2-yl]pyrazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The IUPAC name of (2Z)-2-[(E)-[4-[1,4-dimethyl-5-[3-oxo-6-(trifluoromethoxy)-1H-isoindol-2-yl]pyrazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one (CID 172605304) is (2Z)-2-[(E)-[4-[1,4-dimethyl-5-[3-oxo-6-(trifluoromethoxy)-1H-isoindol-2-yl]pyrazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one.

What is the SMILES notation for (2Z)-2-[(E)-[4-[1,4-dimethyl-5-[3-oxo-6-(trifluoromethoxy)-1H-isoindol-2-yl]pyrazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The canonical SMILES for (2Z)-2-[(E)-[4-[1,4-dimethyl-5-[3-oxo-6-(trifluoromethoxy)-1H-isoindol-2-yl]pyrazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is Cc1ccc(C(C)C)c(N2C(=O)CS/C2=N\N=C\c2ccc(-c3nn(C)c(N4Cc5cc(OC(F)(F)F)ccc5C4=O)c3C)cc2)c1.

What is the InChIKey of (2Z)-2-[(E)-[4-[1,4-dimethyl-5-[3-oxo-6-(trifluoromethoxy)-1H-isoindol-2-yl]pyrazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

The InChIKey is XNQHUGNXBWRFSE-SDCWFKLHSA-N. The full InChI is InChI=1S/C34H31F3N6O3S/c1-19(2)26-12-6-20(3)14-28(26)43-29(44)18-47-33(43)39-38-16-22-7-9-23(10-8-22)30-21(4)31(41(5)40-30)42-17-24-15-25(46-34(35,36)37)11-13-27(24)32(42)45/h6-16,19H,17-18H2,1-5H3/b38-16+,39-33-.

What are the key properties of (2Z)-2-[(E)-[4-[1,4-dimethyl-5-[3-oxo-6-(trifluoromethoxy)-1H-isoindol-2-yl]pyrazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one?

(2Z)-2-[(E)-[4-[1,4-dimethyl-5-[3-oxo-6-(trifluoromethoxy)-1H-isoindol-2-yl]pyrazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one has a molecular weight of 660.72 g/mol, XLogP of 7.36, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(E)-[4-[1,4-dimethyl-5-[3-oxo-6-(trifluoromethoxy)-1H-isoindol-2-yl]pyrazol-3-yl]phenyl]methylidenehydrazinylidene]-3-(5-methyl-2-propan-2-ylphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 172605304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).