(5E)-3-benzyl-2-benzylimino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazolidin-4-one

C32H24ClN3O2S — CID 126390649

About (5E)-3-benzyl-2-benzylimino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazolidin-4-one

(5E)-3-benzyl-2-benzylimino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazolidin-4-one (PubChem CID 126390649) has the molecular formula C32H24ClN3O2S and a molecular weight of 550.08 g/mol. Its IUPAC name is (5E)-3-benzyl-2-benzylimino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-3-benzyl-2-benzylimino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazolidin-4-one
• PubChem CID: 126390649
• Molecular Formula: C32H24ClN3O2S
• Molecular Weight: 550.08 g/mol
• Exact Mass: 549.13
• IUPAC Name: (5E)-3-benzyl-2-benzylimino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C2\C(=O)N(Cc3ccccc3Cl)c3ccccc32)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C32H24ClN3O2S/c33-26-17-9-7-15-24(26)21-35-27-18-10-8-16-25(27)28(30(35)37)29-31(38)36(20-23-13-5-2-6-14-23)32(39-29)34-19-22-11-3-1-4-12-22/h1-18H,19-21H2/b29-28+,34-32-
• InChIKey: CSNSCGDDSPRDLT-ZICOJBMRSA-N
• XLogP: 6.93
• TPSA: 52.98 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.08
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	0
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)-3-benzyl-2-benzylimino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-3-benzyl-2-benzylimino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazolidin-4-one (CID 126390649) is (5E)-3-benzyl-2-benzylimino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-3-benzyl-2-benzylimino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazolidin-4-one is O=C1/C(=C2\C(=O)N(Cc3ccccc3Cl)c3ccccc32)S/C(=N\Cc2ccccc2)N1Cc1ccccc1.

What is the InChIKey of (5E)-3-benzyl-2-benzylimino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazolidin-4-one?

The InChIKey is CSNSCGDDSPRDLT-ZICOJBMRSA-N. The full InChI is InChI=1S/C32H24ClN3O2S/c33-26-17-9-7-15-24(26)21-35-27-18-10-8-16-25(27)28(30(35)37)29-31(38)36(20-23-13-5-2-6-14-23)32(39-29)34-19-22-11-3-1-4-12-22/h1-18H,19-21H2/b29-28+,34-32-.

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

(5E)-3-benzyl-2-benzylimino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazolidin-4-one has a molecular weight of 550.08 g/mol, XLogP of 6.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-benzyl-2-benzylimino-5-[1-[(2-chlorophenyl)methyl]-2-oxoindol-3-ylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 126390649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).