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

C28H33NO4S2 — CID 19199639

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

propyl 4-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19199639) has the molecular formula C28H33NO4S2 and a molecular weight of 511.71 g/mol. Its IUPAC name is propyl 4-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: propyl 4-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 19199639
• Molecular Formula: C28H33NO4S2
• Molecular Weight: 511.71 g/mol
• Exact Mass: 511.19
• IUPAC Name: propyl 4-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• SMILES: CCCOC(=O)CCCN1C(=O)/C(=C\c2ccccc2OCc2ccc(C(C)(C)C)cc2)SC1=S
• InChI: InChI=1S/C28H33NO4S2/c1-5-17-32-25(30)11-8-16-29-26(31)24(35-27(29)34)18-21-9-6-7-10-23(21)33-19-20-12-14-22(15-13-20)28(2,3)4/h6-7,9-10,12-15,18H,5,8,11,16-17,19H2,1-4H3/b24-18+
• InChIKey: OSFIAPWAHFHZHX-HKOYGPOVSA-N
• XLogP: 6.50
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.71
LogP ≤ 5	6.50
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 4-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The IUPAC name of propyl 4-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19199639) is propyl 4-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

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

The canonical SMILES for propyl 4-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCCOC(=O)CCCN1C(=O)/C(=C\c2ccccc2OCc2ccc(C(C)(C)C)cc2)SC1=S.

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

The InChIKey is OSFIAPWAHFHZHX-HKOYGPOVSA-N. The full InChI is InChI=1S/C28H33NO4S2/c1-5-17-32-25(30)11-8-16-29-26(31)24(35-27(29)34)18-21-9-6-7-10-23(21)33-19-20-12-14-22(15-13-20)28(2,3)4/h6-7,9-10,12-15,18H,5,8,11,16-17,19H2,1-4H3/b24-18+.

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

propyl 4-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 511.71 g/mol, XLogP of 6.50, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 4-[(5E)-5-[[2-[(4-tert-butylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19199639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).