5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one

C19H16F5N3OS — CID 135989844

About 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one

5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one (PubChem CID 135989844) has the molecular formula C19H16F5N3OS and a molecular weight of 429.41 g/mol. Its IUPAC name is 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 135989844
• Molecular Formula: C19H16F5N3OS
• Molecular Weight: 429.41 g/mol
• Exact Mass: 429.09
• IUPAC Name: 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one
• SMILES: C[C@H](/N=C1\NC(=O)C(C)(C(F)(F)c2ccncc2)S1)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H16F5N3OS/c1-11(13-5-3-4-6-14(13)19(22,23)24)26-16-27-15(28)17(2,29-16)18(20,21)12-7-9-25-10-8-12/h3-11H,1-2H3,(H,26,27,28)/t11-,17?/m0/s1
• InChIKey: UIMXJDPOSOTEGE-PIJUOJQZSA-N
• XLogP: 4.93
• TPSA: 54.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.41
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one (CID 135989844) is 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one is C[C@H](/N=C1\NC(=O)C(C)(C(F)(F)c2ccncc2)S1)c1ccccc1C(F)(F)F.

What is the InChIKey of 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one?

The InChIKey is UIMXJDPOSOTEGE-PIJUOJQZSA-N. The full InChI is InChI=1S/C19H16F5N3OS/c1-11(13-5-3-4-6-14(13)19(22,23)24)26-16-27-15(28)17(2,29-16)18(20,21)12-7-9-25-10-8-12/h3-11H,1-2H3,(H,26,27,28)/t11-,17?/m0/s1.

What are the key properties of 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one?

5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one has a molecular weight of 429.41 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[difluoro(pyridin-4-yl)methyl]-5-methyl-2-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).