N-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

C23H25IN2O4S2 — CID 126149983

About N-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

N-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (PubChem CID 126149983) has the molecular formula C23H25IN2O4S2 and a molecular weight of 584.50 g/mol. Its IUPAC name is N-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
• PubChem CID: 126149983
• Molecular Formula: C23H25IN2O4S2
• Molecular Weight: 584.50 g/mol
• Exact Mass: 584.03
• IUPAC Name: N-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
• SMILES: CCOc1cc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc(I)c1O
• InChI: InChI=1S/C23H25IN2O4S2/c1-2-30-17-7-12(6-16(24)19(17)27)8-18-20(28)26(22(31)32-18)25-21(29)23-9-13-3-14(10-23)5-15(4-13)11-23/h6-8,13-15,27H,2-5,9-11H2,1H3,(H,25,29)/b18-8+
• InChIKey: GSALVXSCGANCMQ-QGMBQPNBSA-N
• XLogP: 4.84
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.50
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 N-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

The IUPAC name of N-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (CID 126149983) is N-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.

What is the SMILES notation for N-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

The canonical SMILES for N-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is CCOc1cc(/C=C2/SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc(I)c1O.

What is the InChIKey of N-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

The InChIKey is GSALVXSCGANCMQ-QGMBQPNBSA-N. The full InChI is InChI=1S/C23H25IN2O4S2/c1-2-30-17-7-12(6-16(24)19(17)27)8-18-20(28)26(22(31)32-18)25-21(29)23-9-13-3-14(10-23)5-15(4-13)11-23/h6-8,13-15,27H,2-5,9-11H2,1H3,(H,25,29)/b18-8+.

What are the key properties of N-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

N-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide has a molecular weight of 584.50 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5E)-5-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 126149983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).