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

C23H23FN2O3S2 — CID 16630796

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

N-(4-fluorophenyl)-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 16630796) has the molecular formula C23H23FN2O3S2 and a molecular weight of 458.58 g/mol. Its IUPAC name is N-(4-fluorophenyl)-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 16630796
• Molecular Formula: C23H23FN2O3S2
• Molecular Weight: 458.58 g/mol
• Exact Mass: 458.11
• IUPAC Name: N-(4-fluorophenyl)-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• SMILES: COc1ccccc1/C=C1\SC(=S)N(CCCCCC(=O)Nc2ccc(F)cc2)C1=O
• InChI: InChI=1S/C23H23FN2O3S2/c1-29-19-8-5-4-7-16(19)15-20-22(28)26(23(30)31-20)14-6-2-3-9-21(27)25-18-12-10-17(24)11-13-18/h4-5,7-8,10-13,15H,2-3,6,9,14H2,1H3,(H,25,27)/b20-15-
• InChIKey: XZMFPQUBHMDSGJ-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 N-(4-fluorophenyl)-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-(4-fluorophenyl)-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 16630796) is N-(4-fluorophenyl)-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

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

The canonical SMILES for N-(4-fluorophenyl)-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is COc1ccccc1/C=C1\SC(=S)N(CCCCCC(=O)Nc2ccc(F)cc2)C1=O.

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

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

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

N-(4-fluorophenyl)-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]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 N-(4-fluorophenyl)-6-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 16630796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).