N-[3-methyl-1-[2-methyl-4-[(E)-[4-oxo-2-(2-propan-2-ylphenyl)imino-1,3-thiazolidin-3-yl]iminomethyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide

C32H29F3N6O3S — CID 155585850

About N-[3-methyl-1-[2-methyl-4-[(E)-[4-oxo-2-(2-propan-2-ylphenyl)imino-1,3-thiazolidin-3-yl]iminomethyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide

N-[3-methyl-1-[2-methyl-4-[(E)-[4-oxo-2-(2-propan-2-ylphenyl)imino-1,3-thiazolidin-3-yl]iminomethyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 155585850) has the molecular formula C32H29F3N6O3S and a molecular weight of 634.68 g/mol. Its IUPAC name is N-[3-methyl-1-[2-methyl-4-[(E)-[4-oxo-2-(2-propan-2-ylphenyl)imino-1,3-thiazolidin-3-yl]iminomethyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-[2-methyl-4-[(E)-[4-oxo-2-(2-propan-2-ylphenyl)imino-1,3-thiazolidin-3-yl]iminomethyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 155585850
• Molecular Formula: C32H29F3N6O3S
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.20
• IUPAC Name: N-[3-methyl-1-[2-methyl-4-[(E)-[4-oxo-2-(2-propan-2-ylphenyl)imino-1,3-thiazolidin-3-yl]iminomethyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide
• SMILES: Cc1cc(/C=N/N2C(=O)CS/C2=N\c2ccccc2C(C)C)ccc1-n1cc(NC(=O)c2ccc(OC(F)(F)F)cc2)c(C)n1
• InChI: InChI=1S/C32H29F3N6O3S/c1-19(2)25-7-5-6-8-26(25)38-31-41(29(42)18-45-31)36-16-22-9-14-28(20(3)15-22)40-17-27(21(4)39-40)37-30(43)23-10-12-24(13-11-23)44-32(33,34)35/h5-17,19H,18H2,1-4H3,(H,37,43)/b36-16+,38-31-
• InChIKey: VXLHPNDKXZAPQG-ZNFUTGAKSA-N
• XLogP: 7.36
• TPSA: 101.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-[2-methyl-4-[(E)-[4-oxo-2-(2-propan-2-ylphenyl)imino-1,3-thiazolidin-3-yl]iminomethyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[3-methyl-1-[2-methyl-4-[(E)-[4-oxo-2-(2-propan-2-ylphenyl)imino-1,3-thiazolidin-3-yl]iminomethyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide (CID 155585850) is N-[3-methyl-1-[2-methyl-4-[(E)-[4-oxo-2-(2-propan-2-ylphenyl)imino-1,3-thiazolidin-3-yl]iminomethyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[3-methyl-1-[2-methyl-4-[(E)-[4-oxo-2-(2-propan-2-ylphenyl)imino-1,3-thiazolidin-3-yl]iminomethyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[3-methyl-1-[2-methyl-4-[(E)-[4-oxo-2-(2-propan-2-ylphenyl)imino-1,3-thiazolidin-3-yl]iminomethyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide is Cc1cc(/C=N/N2C(=O)CS/C2=N\c2ccccc2C(C)C)ccc1-n1cc(NC(=O)c2ccc(OC(F)(F)F)cc2)c(C)n1.

What is the InChIKey of N-[3-methyl-1-[2-methyl-4-[(E)-[4-oxo-2-(2-propan-2-ylphenyl)imino-1,3-thiazolidin-3-yl]iminomethyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is VXLHPNDKXZAPQG-ZNFUTGAKSA-N. The full InChI is InChI=1S/C32H29F3N6O3S/c1-19(2)25-7-5-6-8-26(25)38-31-41(29(42)18-45-31)36-16-22-9-14-28(20(3)15-22)40-17-27(21(4)39-40)37-30(43)23-10-12-24(13-11-23)44-32(33,34)35/h5-17,19H,18H2,1-4H3,(H,37,43)/b36-16+,38-31-.

What are the key properties of N-[3-methyl-1-[2-methyl-4-[(E)-[4-oxo-2-(2-propan-2-ylphenyl)imino-1,3-thiazolidin-3-yl]iminomethyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide?

N-[3-methyl-1-[2-methyl-4-[(E)-[4-oxo-2-(2-propan-2-ylphenyl)imino-1,3-thiazolidin-3-yl]iminomethyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 634.68 g/mol, XLogP of 7.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-1-[2-methyl-4-[(E)-[4-oxo-2-(2-propan-2-ylphenyl)imino-1,3-thiazolidin-3-yl]iminomethyl]phenyl]pyrazol-4-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 155585850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).