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

C26H22N2O2S2 — CID 16629595

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

N-(3-methylphenyl)-3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (PubChem CID 16629595) has the molecular formula C26H22N2O2S2 and a molecular weight of 458.61 g/mol. Its IUPAC name is N-(3-methylphenyl)-3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

Molecular Properties

• Compound Name: N-(3-methylphenyl)-3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• PubChem CID: 16629595
• Molecular Formula: C26H22N2O2S2
• Molecular Weight: 458.61 g/mol
• Exact Mass: 458.11
• IUPAC Name: N-(3-methylphenyl)-3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide
• SMILES: Cc1cccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)c1
• InChI: InChI=1S/C26H22N2O2S2/c1-18-6-5-9-22(16-18)27-24(29)14-15-28-25(30)23(32-26(28)31)17-19-10-12-21(13-11-19)20-7-3-2-4-8-20/h2-13,16-17H,14-15H2,1H3,(H,27,29)/b23-17-
• InChIKey: XNIPFZIUDKQGRS-QJOMJCCJSA-N
• XLogP: 5.89
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.61
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-(3-methylphenyl)-3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide?

The IUPAC name of N-(3-methylphenyl)-3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide (CID 16629595) is N-(3-methylphenyl)-3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide.

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

The canonical SMILES for N-(3-methylphenyl)-3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is Cc1cccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)c1.

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

The InChIKey is XNIPFZIUDKQGRS-QJOMJCCJSA-N. The full InChI is InChI=1S/C26H22N2O2S2/c1-18-6-5-9-22(16-18)27-24(29)14-15-28-25(30)23(32-26(28)31)17-19-10-12-21(13-11-19)20-7-3-2-4-8-20/h2-13,16-17H,14-15H2,1H3,(H,27,29)/b23-17-.

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

N-(3-methylphenyl)-3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide has a molecular weight of 458.61 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methylphenyl)-3-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]propanamide is sourced from PubChem (CID 16629595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).