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

C26H19F3N2O2S2 — CID 16631493

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

2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 16631493) has the molecular formula C26H19F3N2O2S2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 16631493
• Molecular Formula: C26H19F3N2O2S2
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.08
• IUPAC Name: 2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide
• SMILES: CC(C(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S
• InChI: InChI=1S/C26H19F3N2O2S2/c1-16(23(32)30-21-9-5-8-20(15-21)26(27,28)29)31-24(33)22(35-25(31)34)14-17-10-12-19(13-11-17)18-6-3-2-4-7-18/h2-16H,1H3,(H,30,32)/b22-14-
• InChIKey: IQRAKDSFXPXNAU-HMAPJEAMSA-N
• XLogP: 6.60
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	6.60
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 2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide (CID 16631493) is 2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide.

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

The canonical SMILES for 2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is CC(C(=O)Nc1cccc(C(F)(F)F)c1)N1C(=O)/C(=C/c2ccc(-c3ccccc3)cc2)SC1=S.

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

The InChIKey is IQRAKDSFXPXNAU-HMAPJEAMSA-N. The full InChI is InChI=1S/C26H19F3N2O2S2/c1-16(23(32)30-21-9-5-8-20(15-21)26(27,28)29)31-24(33)22(35-25(31)34)14-17-10-12-19(13-11-17)18-6-3-2-4-7-18/h2-16H,1H3,(H,30,32)/b22-14-.

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

2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 512.58 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5Z)-4-oxo-5-[(4-phenylphenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 16631493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).