(5Z)-3-benzyl-2-benzylimino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

C31H24I2N2O2S — CID 21207006

About (5Z)-3-benzyl-2-benzylimino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one

(5Z)-3-benzyl-2-benzylimino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 21207006) has the molecular formula C31H24I2N2O2S and a molecular weight of 742.42 g/mol. Its IUPAC name is (5Z)-3-benzyl-2-benzylimino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5Z)-3-benzyl-2-benzylimino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 21207006
• Molecular Formula: C31H24I2N2O2S
• Molecular Weight: 742.42 g/mol
• Exact Mass: 741.96
• IUPAC Name: (5Z)-3-benzyl-2-benzylimino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
• SMILES: O=C1/C(=C/c2cc(I)c(OCc3ccccc3)c(I)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C31H24I2N2O2S/c32-26-16-25(17-27(33)29(26)37-21-24-14-8-3-9-15-24)18-28-30(36)35(20-23-12-6-2-7-13-23)31(38-28)34-19-22-10-4-1-5-11-22/h1-18H,19-21H2/b28-18-,34-31-
• InChIKey: WGYVDZCOWMIHPT-XYLGWBCRSA-N
• XLogP: 8.15
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.42
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-2-benzylimino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (5Z)-3-benzyl-2-benzylimino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one (CID 21207006) is (5Z)-3-benzyl-2-benzylimino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (5Z)-3-benzyl-2-benzylimino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (5Z)-3-benzyl-2-benzylimino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is O=C1/C(=C/c2cc(I)c(OCc3ccccc3)c(I)c2)S/C(=N\Cc2ccccc2)N1Cc1ccccc1.

What is the InChIKey of (5Z)-3-benzyl-2-benzylimino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is WGYVDZCOWMIHPT-XYLGWBCRSA-N. The full InChI is InChI=1S/C31H24I2N2O2S/c32-26-16-25(17-27(33)29(26)37-21-24-14-8-3-9-15-24)18-28-30(36)35(20-23-12-6-2-7-13-23)31(38-28)34-19-22-10-4-1-5-11-22/h1-18H,19-21H2/b28-18-,34-31-.

What are the key properties of (5Z)-3-benzyl-2-benzylimino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one?

(5Z)-3-benzyl-2-benzylimino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 742.42 g/mol, XLogP of 8.15, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-benzyl-2-benzylimino-5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 21207006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).