(5E)-5-(1-benzyl-2-oxoindol-3-ylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one

C25H16F3N3O2S — CID 136700805

About (5E)-5-(1-benzyl-2-oxoindol-3-ylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one

(5E)-5-(1-benzyl-2-oxoindol-3-ylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 136700805) has the molecular formula C25H16F3N3O2S and a molecular weight of 479.48 g/mol. Its IUPAC name is (5E)-5-(1-benzyl-2-oxoindol-3-ylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-(1-benzyl-2-oxoindol-3-ylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 136700805
• Molecular Formula: C25H16F3N3O2S
• Molecular Weight: 479.48 g/mol
• Exact Mass: 479.09
• IUPAC Name: (5E)-5-(1-benzyl-2-oxoindol-3-ylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N\c2ccccc2C(F)(F)F)S/C1=C1/C(=O)N(Cc2ccccc2)c2ccccc21
• InChI: InChI=1S/C25H16F3N3O2S/c26-25(27,28)17-11-5-6-12-18(17)29-24-30-22(32)21(34-24)20-16-10-4-7-13-19(16)31(23(20)33)14-15-8-2-1-3-9-15/h1-13H,14H2,(H,29,30,32)/b21-20+
• InChIKey: XEMDDQBBWIHSBL-QZQOTICOSA-N
• XLogP: 5.51
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.48
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-(1-benzyl-2-oxoindol-3-ylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-(1-benzyl-2-oxoindol-3-ylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (CID 136700805) is (5E)-5-(1-benzyl-2-oxoindol-3-ylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

What is the SMILES notation for (5E)-5-(1-benzyl-2-oxoindol-3-ylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?

The canonical SMILES for (5E)-5-(1-benzyl-2-oxoindol-3-ylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is O=C1N/C(=N\c2ccccc2C(F)(F)F)S/C1=C1/C(=O)N(Cc2ccccc2)c2ccccc21.

What is the InChIKey of (5E)-5-(1-benzyl-2-oxoindol-3-ylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?

The InChIKey is XEMDDQBBWIHSBL-QZQOTICOSA-N. The full InChI is InChI=1S/C25H16F3N3O2S/c26-25(27,28)17-11-5-6-12-18(17)29-24-30-22(32)21(34-24)20-16-10-4-7-13-19(16)31(23(20)33)14-15-8-2-1-3-9-15/h1-13H,14H2,(H,29,30,32)/b21-20+.

What are the key properties of (5E)-5-(1-benzyl-2-oxoindol-3-ylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?

(5E)-5-(1-benzyl-2-oxoindol-3-ylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 479.48 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-(1-benzyl-2-oxoindol-3-ylidene)-2-[2-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 136700805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).