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

C29H27FN2O3S2 — CID 16630793

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

N-(4-fluorophenyl)-6-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (PubChem CID 16630793) has the molecular formula C29H27FN2O3S2 and a molecular weight of 534.68 g/mol. Its IUPAC name is N-(4-fluorophenyl)-6-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-6-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• PubChem CID: 16630793
• Molecular Formula: C29H27FN2O3S2
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.14
• IUPAC Name: N-(4-fluorophenyl)-6-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide
• SMILES: O=C(CCCCCN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S)Nc1ccc(F)cc1
• InChI: InChI=1S/C29H27FN2O3S2/c30-23-13-15-24(16-14-23)31-27(33)12-5-2-6-17-32-28(34)26(37-29(32)36)19-22-10-7-11-25(18-22)35-20-21-8-3-1-4-9-21/h1,3-4,7-11,13-16,18-19H,2,5-6,12,17,20H2,(H,31,33)/b26-19-
• InChIKey: LWMMDHKRUIIKLI-XHPQRKPJSA-N
• XLogP: 6.80
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	6.80
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)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide?

The IUPAC name of N-(4-fluorophenyl)-6-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide (CID 16630793) is N-(4-fluorophenyl)-6-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide.

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

The canonical SMILES for N-(4-fluorophenyl)-6-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is O=C(CCCCCN1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S)Nc1ccc(F)cc1.

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

The InChIKey is LWMMDHKRUIIKLI-XHPQRKPJSA-N. The full InChI is InChI=1S/C29H27FN2O3S2/c30-23-13-15-24(16-14-23)31-27(33)12-5-2-6-17-32-28(34)26(37-29(32)36)19-22-10-7-11-25(18-22)35-20-21-8-3-1-4-9-21/h1,3-4,7-11,13-16,18-19H,2,5-6,12,17,20H2,(H,31,33)/b26-19-.

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

N-(4-fluorophenyl)-6-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide has a molecular weight of 534.68 g/mol, XLogP of 6.80, 11 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)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanamide is sourced from PubChem (CID 16630793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).