(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one

C25H15ClF3N3O2S — CID 135648727

About (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one

(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (PubChem CID 135648727) has the molecular formula C25H15ClF3N3O2S and a molecular weight of 513.93 g/mol. Its IUPAC name is (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
• PubChem CID: 135648727
• Molecular Formula: C25H15ClF3N3O2S
• Molecular Weight: 513.93 g/mol
• Exact Mass: 513.05
• IUPAC Name: (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one
• SMILES: O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C1\C(=O)N(Cc2ccccc2Cl)c2ccccc21
• InChI: InChI=1S/C25H15ClF3N3O2S/c26-18-10-3-1-6-14(18)13-32-19-11-4-2-9-17(19)20(23(32)34)21-22(33)31-24(35-21)30-16-8-5-7-15(12-16)25(27,28)29/h1-12H,13H2,(H,30,31,33)/b21-20-
• InChIKey: QRPGMSGBVKTPQD-MRCUWXFGSA-N
• XLogP: 6.17
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.93
LogP ≤ 5	6.17
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 (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one (CID 135648727) is (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is O=C1N/C(=N/c2cccc(C(F)(F)F)c2)S/C1=C1\C(=O)N(Cc2ccccc2Cl)c2ccccc21.

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

The InChIKey is QRPGMSGBVKTPQD-MRCUWXFGSA-N. The full InChI is InChI=1S/C25H15ClF3N3O2S/c26-18-10-3-1-6-14(18)13-32-19-11-4-2-9-17(19)20(23(32)34)21-22(33)31-24(35-21)30-16-8-5-7-15(12-16)25(27,28)29/h1-12H,13H2,(H,30,31,33)/b21-20-.

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

(5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one has a molecular weight of 513.93 g/mol, XLogP of 6.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 135648727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).