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

C27H24N2O2S2 — CID 16630151

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

N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (PubChem CID 16630151) has the molecular formula C27H24N2O2S2 and a molecular weight of 472.64 g/mol. Its IUPAC name is N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

Molecular Properties

• Compound Name: N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• PubChem CID: 16630151
• Molecular Formula: C27H24N2O2S2
• Molecular Weight: 472.64 g/mol
• Exact Mass: 472.13
• IUPAC Name: N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide
• SMILES: Cc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)cc1
• InChI: InChI=1S/C27H24N2O2S2/c1-19-9-15-23(16-10-19)28-25(30)8-5-17-29-26(31)24(33-27(29)32)18-20-11-13-22(14-12-20)21-6-3-2-4-7-21/h2-4,6-7,9-16,18H,5,8,17H2,1H3,(H,28,30)/b24-18-
• InChIKey: NGVXXEDEUDAKAV-MOHJPFBDSA-N
• XLogP: 6.28
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.64
LogP ≤ 5	6.28
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-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide?

The IUPAC name of N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide (CID 16630151) is N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide.

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

The canonical SMILES for N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is Cc1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(-c4ccccc4)cc3)SC2=S)cc1.

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

The InChIKey is NGVXXEDEUDAKAV-MOHJPFBDSA-N. The full InChI is InChI=1S/C27H24N2O2S2/c1-19-9-15-23(16-10-19)28-25(30)8-5-17-29-26(31)24(33-27(29)32)18-20-11-13-22(14-12-20)21-6-3-2-4-7-21/h2-4,6-7,9-16,18H,5,8,17H2,1H3,(H,28,30)/b24-18-.

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

N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide has a molecular weight of 472.64 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-methylphenyl)-4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]butanamide is sourced from PubChem (CID 16630151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).