2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide

C26H23N3O5S3 — CID 16631674

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

2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 16631674) has the molecular formula C26H23N3O5S3 and a molecular weight of 553.69 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

• Compound Name: 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide
• PubChem CID: 16631674
• Molecular Formula: C26H23N3O5S3
• Molecular Weight: 553.69 g/mol
• Exact Mass: 553.08
• IUPAC Name: 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide
• SMILES: CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S
• InChI: InChI=1S/C26H23N3O5S3/c1-17(24(30)28-20-10-12-22(13-11-20)37(27,32)33)29-25(31)23(36-26(29)35)15-19-8-5-9-21(14-19)34-16-18-6-3-2-4-7-18/h2-15,17H,16H2,1H3,(H,28,30)(H2,27,32,33)/b23-15-
• InChIKey: HRQRXXXNPNPRMJ-HAHDFKILSA-N
• XLogP: 4.14
• TPSA: 118.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.69
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide?

The IUPAC name of 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide (CID 16631674) is 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide.

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

The canonical SMILES for 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide is CC(C(=O)Nc1ccc(S(N)(=O)=O)cc1)N1C(=O)/C(=C/c2cccc(OCc3ccccc3)c2)SC1=S.

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

The InChIKey is HRQRXXXNPNPRMJ-HAHDFKILSA-N. The full InChI is InChI=1S/C26H23N3O5S3/c1-17(24(30)28-20-10-12-22(13-11-20)37(27,32)33)29-25(31)23(36-26(29)35)15-19-8-5-9-21(14-19)34-16-18-6-3-2-4-7-18/h2-15,17H,16H2,1H3,(H,28,30)(H2,27,32,33)/b23-15-.

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

2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 553.69 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-4-oxo-5-[(3-phenylmethoxyphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 16631674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).