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

C27H21F3N2O2S2 — CID 16630261

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

4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide (PubChem CID 16630261) has the molecular formula C27H21F3N2O2S2 and a molecular weight of 526.61 g/mol. Its IUPAC name is 4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

• Compound Name: 4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
• PubChem CID: 16630261
• Molecular Formula: C27H21F3N2O2S2
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.10
• IUPAC Name: 4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide
• SMILES: O=C(CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S)Nc1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C27H21F3N2O2S2/c28-27(29,30)21-8-4-9-22(17-21)31-24(33)10-5-15-32-25(34)23(36-26(32)35)16-18-11-13-20(14-12-18)19-6-2-1-3-7-19/h1-4,6-9,11-14,16-17H,5,10,15H2,(H,31,33)/b23-16-
• InChIKey: LAAGRSCBZHYDQM-KQWNVCNZSA-N
• XLogP: 6.99
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	6.99
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 4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide?

The IUPAC name of 4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide (CID 16630261) is 4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide.

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

The canonical SMILES for 4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide is O=C(CCCN1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S)Nc1cccc(C(F)(F)F)c1.

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

The InChIKey is LAAGRSCBZHYDQM-KQWNVCNZSA-N. The full InChI is InChI=1S/C27H21F3N2O2S2/c28-27(29,30)21-8-4-9-22(17-21)31-24(33)10-5-15-32-25(34)23(36-26(32)35)16-18-11-13-20(14-12-18)19-6-2-1-3-7-19/h1-4,6-9,11-14,16-17H,5,10,15H2,(H,31,33)/b23-16-.

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

4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide has a molecular weight of 526.61 g/mol, XLogP of 6.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 16630261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).