2-[[(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide

C18H11I2N3O4S3 — CID 71452606

About 2-[[(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide

2-[[(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide (PubChem CID 71452606) has the molecular formula C18H11I2N3O4S3 and a molecular weight of 683.31 g/mol. Its IUPAC name is 2-[[(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide.

Molecular Properties

• Compound Name: 2-[[(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide
• PubChem CID: 71452606
• Molecular Formula: C18H11I2N3O4S3
• Molecular Weight: 683.31 g/mol
• Exact Mass: 682.80
• IUPAC Name: 2-[[(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide
• SMILES: O=C(Nc1ccc(O)cc1)C(=S)NN1C(=O)/C(=C\c2cc(I)cc(I)c2O)SC1=S
• InChI: InChI=1S/C18H11I2N3O4S3/c19-9-5-8(14(25)12(20)7-9)6-13-17(27)23(18(29)30-13)22-16(28)15(26)21-10-1-3-11(24)4-2-10/h1-7,24-25H,(H,21,26)(H,22,28)/b13-6+
• InChIKey: MBWMUTGTXHAOFH-AWNIVKPZSA-N
• XLogP: 3.98
• TPSA: 101.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.31
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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 2-[[(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide?

The IUPAC name of 2-[[(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide (CID 71452606) is 2-[[(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide.

What is the SMILES notation for 2-[[(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide?

The canonical SMILES for 2-[[(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide is O=C(Nc1ccc(O)cc1)C(=S)NN1C(=O)/C(=C\c2cc(I)cc(I)c2O)SC1=S.

What is the InChIKey of 2-[[(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide?

The InChIKey is MBWMUTGTXHAOFH-AWNIVKPZSA-N. The full InChI is InChI=1S/C18H11I2N3O4S3/c19-9-5-8(14(25)12(20)7-9)6-13-17(27)23(18(29)30-13)22-16(28)15(26)21-10-1-3-11(24)4-2-10/h1-7,24-25H,(H,21,26)(H,22,28)/b13-6+.

What are the key properties of 2-[[(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide?

2-[[(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide has a molecular weight of 683.31 g/mol, XLogP of 3.98, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(5E)-5-[(2-hydroxy-3,5-diiodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]amino]-N-(4-hydroxyphenyl)-2-sulfanylideneacetamide is sourced from PubChem (CID 71452606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).