(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

C28H19I2NO3S — CID 124666594

About (5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (PubChem CID 124666594) has the molecular formula C28H19I2NO3S and a molecular weight of 703.34 g/mol. Its IUPAC name is (5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• PubChem CID: 124666594
• Molecular Formula: C28H19I2NO3S
• Molecular Weight: 703.34 g/mol
• Exact Mass: 702.92
• IUPAC Name: (5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione
• SMILES: O=C1S/C(=C/c2cc(I)cc(I)c2OCc2ccccc2)C(=O)N1Cc1cccc2ccccc12
• InChI: InChI=1S/C28H19I2NO3S/c29-22-13-21(26(24(30)15-22)34-17-18-7-2-1-3-8-18)14-25-27(32)31(28(33)35-25)16-20-11-6-10-19-9-4-5-12-23(19)20/h1-15H,16-17H2/b25-14+
• InChIKey: KXGGZXLIHZRRJX-AFUMVMLFSA-N
• XLogP: 7.86
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.34
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_B(16)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione (CID 124666594) is (5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is O=C1S/C(=C/c2cc(I)cc(I)c2OCc2ccccc2)C(=O)N1Cc1cccc2ccccc12.

What is the InChIKey of (5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

The InChIKey is KXGGZXLIHZRRJX-AFUMVMLFSA-N. The full InChI is InChI=1S/C28H19I2NO3S/c29-22-13-21(26(24(30)15-22)34-17-18-7-2-1-3-8-18)14-25-27(32)31(28(33)35-25)16-20-11-6-10-19-9-4-5-12-23(19)20/h1-15H,16-17H2/b25-14+.

What are the key properties of (5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione?

(5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 703.34 g/mol, XLogP of 7.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-3-(naphthalen-1-ylmethyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 124666594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).