3-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide

C25H20N2O3S2 — CID 16629544

About 3-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide

3-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide (PubChem CID 16629544) has the molecular formula C25H20N2O3S2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 3-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide.

Molecular Properties

• Compound Name: 3-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
• PubChem CID: 16629544
• Molecular Formula: C25H20N2O3S2
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.09
• IUPAC Name: 3-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide
• SMILES: O=C(CCN1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)SC1=S)Nc1ccccc1
• InChI: InChI=1S/C25H20N2O3S2/c28-23(26-19-9-3-1-4-10-19)14-15-27-24(29)22(32-25(27)31)17-18-8-7-13-21(16-18)30-20-11-5-2-6-12-20/h1-13,16-17H,14-15H2,(H,26,28)/b22-17-
• InChIKey: OABYDGJQWCTPFR-XLNRJJMWSA-N
• XLogP: 5.71
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	5.71
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 3-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide?

The IUPAC name of 3-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide (CID 16629544) is 3-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide.

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

The canonical SMILES for 3-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide is O=C(CCN1C(=O)/C(=C/c2cccc(Oc3ccccc3)c2)SC1=S)Nc1ccccc1.

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

The InChIKey is OABYDGJQWCTPFR-XLNRJJMWSA-N. The full InChI is InChI=1S/C25H20N2O3S2/c28-23(26-19-9-3-1-4-10-19)14-15-27-24(29)22(32-25(27)31)17-18-8-7-13-21(16-18)30-20-11-5-2-6-12-20/h1-13,16-17H,14-15H2,(H,26,28)/b22-17-.

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

3-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide has a molecular weight of 460.58 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-4-oxo-5-[(3-phenoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-phenylpropanamide is sourced from PubChem (CID 16629544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).