propyl 2-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

C32H33NO4S2 — CID 19198387

About propyl 2-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate

propyl 2-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19198387) has the molecular formula C32H33NO4S2 and a molecular weight of 559.75 g/mol. Its IUPAC name is propyl 2-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

Molecular Properties

• Compound Name: propyl 2-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• PubChem CID: 19198387
• Molecular Formula: C32H33NO4S2
• Molecular Weight: 559.75 g/mol
• Exact Mass: 559.19
• IUPAC Name: propyl 2-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
• SMILES: CCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C\c2ccccc2OCc2ccc(C(C)(C)C)cc2)SC1=S
• InChI: InChI=1S/C32H33NO4S2/c1-5-19-36-30(35)28(23-11-7-6-8-12-23)33-29(34)27(39-31(33)38)20-24-13-9-10-14-26(24)37-21-22-15-17-25(18-16-22)32(2,3)4/h6-18,20,28H,5,19,21H2,1-4H3/b27-20+
• InChIKey: MYYDTVWVAVNIDJ-NHFJDJAPSA-N
• XLogP: 7.46
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.75
LogP ≤ 5	7.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 propyl 2-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The IUPAC name of propyl 2-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19198387) is propyl 2-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.

What is the SMILES notation for propyl 2-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The canonical SMILES for propyl 2-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C\c2ccccc2OCc2ccc(C(C)(C)C)cc2)SC1=S.

What is the InChIKey of propyl 2-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

The InChIKey is MYYDTVWVAVNIDJ-NHFJDJAPSA-N. The full InChI is InChI=1S/C32H33NO4S2/c1-5-19-36-30(35)28(23-11-7-6-8-12-23)33-29(34)27(39-31(33)38)20-24-13-9-10-14-26(24)37-21-22-15-17-25(18-16-22)32(2,3)4/h6-18,20,28H,5,19,21H2,1-4H3/b27-20+.

What are the key properties of propyl 2-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?

propyl 2-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 559.75 g/mol, XLogP of 7.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 2-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19198387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).