N-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

C22H23IN2O3S2 — CID 126348139

About N-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide

N-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (PubChem CID 126348139) has the molecular formula C22H23IN2O3S2 and a molecular weight of 554.48 g/mol. Its IUPAC name is N-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
• PubChem CID: 126348139
• Molecular Formula: C22H23IN2O3S2
• Molecular Weight: 554.48 g/mol
• Exact Mass: 554.02
• IUPAC Name: N-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide
• SMILES: COc1ccc(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1I
• InChI: InChI=1S/C22H23IN2O3S2/c1-28-17-3-2-12(7-16(17)23)8-18-19(26)25(21(29)30-18)24-20(27)22-9-13-4-14(10-22)6-15(5-13)11-22/h2-3,7-8,13-15H,4-6,9-11H2,1H3,(H,24,27)/b18-8-
• InChIKey: BKXGBFLWQSBDTK-LSCVHKIXSA-N
• XLogP: 4.75
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.48
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

The IUPAC name of N-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide (CID 126348139) is N-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide.

What is the SMILES notation for N-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

The canonical SMILES for N-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is COc1ccc(/C=C2\SC(=S)N(NC(=O)C34CC5CC(CC(C5)C3)C4)C2=O)cc1I.

What is the InChIKey of N-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

The InChIKey is BKXGBFLWQSBDTK-LSCVHKIXSA-N. The full InChI is InChI=1S/C22H23IN2O3S2/c1-28-17-3-2-12(7-16(17)23)8-18-19(26)25(21(29)30-18)24-20(27)22-9-13-4-14(10-22)6-15(5-13)11-22/h2-3,7-8,13-15H,4-6,9-11H2,1H3,(H,24,27)/b18-8-.

What are the key properties of N-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide?

N-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide has a molecular weight of 554.48 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5Z)-5-[(3-iodo-4-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]adamantane-1-carboxamide is sourced from PubChem (CID 126348139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).