6-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide

C23H23FN2O3S2 — CID 16630886

About 6-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide

6-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide (PubChem CID 16630886) has the molecular formula C23H23FN2O3S2 and a molecular weight of 458.58 g/mol. Its IUPAC name is 6-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide.

Molecular Properties

• Compound Name: 6-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide
• PubChem CID: 16630886
• Molecular Formula: C23H23FN2O3S2
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.11
• IUPAC Name: 6-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide
• SMILES: COc1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccccc3F)SC2=S)cc1
• InChI: InChI=1S/C23H23FN2O3S2/c1-29-18-12-10-17(11-13-18)25-21(27)9-3-2-6-14-26-22(28)20(31-23(26)30)15-16-7-4-5-8-19(16)24/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,25,27)/b20-15-
• InChIKey: YTYQJHXBTIXJNG-HKWRFOASSA-N
• XLogP: 5.23
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.58
LogP ≤ 5	5.23
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': 'Aliphatic_long_chain', '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 6-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide?

The IUPAC name of 6-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide (CID 16630886) is 6-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide.

What is the SMILES notation for 6-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide?

The canonical SMILES for 6-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide is COc1ccc(NC(=O)CCCCCN2C(=O)/C(=C/c3ccccc3F)SC2=S)cc1.

What is the InChIKey of 6-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide?

The InChIKey is YTYQJHXBTIXJNG-HKWRFOASSA-N. The full InChI is InChI=1S/C23H23FN2O3S2/c1-29-18-12-10-17(11-13-18)25-21(27)9-3-2-6-14-26-22(28)20(31-23(26)30)15-16-7-4-5-8-19(16)24/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,25,27)/b20-15-.

What are the key properties of 6-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide?

6-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide has a molecular weight of 458.58 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5Z)-5-[(2-fluorophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-methoxyphenyl)hexanamide is sourced from PubChem (CID 16630886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).