N-(4-fluorophenyl)-3-[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C30H21FN2O3S2 — CID 126114247

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

N-(4-fluorophenyl)-3-[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 126114247) has the molecular formula C30H21FN2O3S2 and a molecular weight of 540.64 g/mol. Its IUPAC name is N-(4-fluorophenyl)-3-[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-3-[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• PubChem CID: 126114247
• Molecular Formula: C30H21FN2O3S2
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.10
• IUPAC Name: N-(4-fluorophenyl)-3-[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
• SMILES: O=C(Nc1ccc(F)cc1)c1cccc(N2C(=O)/C(=C\c3ccccc3OCc3ccccc3)SC2=S)c1
• InChI: InChI=1S/C30H21FN2O3S2/c31-23-13-15-24(16-14-23)32-28(34)22-10-6-11-25(17-22)33-29(35)27(38-30(33)37)18-21-9-4-5-12-26(21)36-19-20-7-2-1-3-8-20/h1-18H,19H2,(H,32,34)/b27-18+
• InChIKey: YDTRNETWDVDURI-OVVQPSECSA-N
• XLogP: 7.06
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	7.06
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': '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)-3-[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?

The IUPAC name of N-(4-fluorophenyl)-3-[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 126114247) is N-(4-fluorophenyl)-3-[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

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

The canonical SMILES for N-(4-fluorophenyl)-3-[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is O=C(Nc1ccc(F)cc1)c1cccc(N2C(=O)/C(=C\c3ccccc3OCc3ccccc3)SC2=S)c1.

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

The InChIKey is YDTRNETWDVDURI-OVVQPSECSA-N. The full InChI is InChI=1S/C30H21FN2O3S2/c31-23-13-15-24(16-14-23)32-28(34)22-10-6-11-25(17-22)33-29(35)27(38-30(33)37)18-21-9-4-5-12-26(21)36-19-20-7-2-1-3-8-20/h1-18H,19H2,(H,32,34)/b27-18+.

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

N-(4-fluorophenyl)-3-[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 540.64 g/mol, XLogP of 7.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-3-[(5E)-4-oxo-5-[(2-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 126114247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).