5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

C18H13I2NO2S2 — CID 4296487

About 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 4296487) has the molecular formula C18H13I2NO2S2 and a molecular weight of 593.25 g/mol. Its IUPAC name is 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 4296487
• Molecular Formula: C18H13I2NO2S2
• Molecular Weight: 593.25 g/mol
• Exact Mass: 592.85
• IUPAC Name: 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CN1C(=O)C(=Cc2cc(I)c(OCc3ccccc3)c(I)c2)SC1=S
• InChI: InChI=1S/C18H13I2NO2S2/c1-21-17(22)15(25-18(21)24)9-12-7-13(19)16(14(20)8-12)23-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
• InChIKey: JFCWTELRCRWFFG-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 29.54 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.25
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 4296487) is 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is CN1C(=O)C(=Cc2cc(I)c(OCc3ccccc3)c(I)c2)SC1=S.

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

The InChIKey is JFCWTELRCRWFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13I2NO2S2/c1-21-17(22)15(25-18(21)24)9-12-7-13(19)16(14(20)8-12)23-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.

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

5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 593.25 g/mol, XLogP of 5.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-3-methyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 4296487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).