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

C24H24BrNO4S2 — CID 19199618

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

propyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19199618) has the molecular formula C24H24BrNO4S2 and a molecular weight of 534.50 g/mol. Its IUPAC name is propyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: propyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 19199618
• Molecular Formula: C24H24BrNO4S2
• Molecular Weight: 534.50 g/mol
• Exact Mass: 533.03
• IUPAC Name: propyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• SMILES: CCCOC(=O)CCCN1C(=O)/C(=C\c2ccc(OCc3cccc(Br)c3)cc2)SC1=S
• InChI: InChI=1S/C24H24BrNO4S2/c1-2-13-29-22(27)7-4-12-26-23(28)21(32-24(26)31)15-17-8-10-20(11-9-17)30-16-18-5-3-6-19(25)14-18/h3,5-6,8-11,14-15H,2,4,7,12-13,16H2,1H3/b21-15+
• InChIKey: QANMGCFVMVLDFH-RCCKNPSSSA-N
• XLogP: 5.96
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.50
LogP ≤ 5	5.96
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-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The IUPAC name of propyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19199618) is propyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

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

The canonical SMILES for propyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCCOC(=O)CCCN1C(=O)/C(=C\c2ccc(OCc3cccc(Br)c3)cc2)SC1=S.

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

The InChIKey is QANMGCFVMVLDFH-RCCKNPSSSA-N. The full InChI is InChI=1S/C24H24BrNO4S2/c1-2-13-29-22(27)7-4-12-26-23(28)21(32-24(26)31)15-17-8-10-20(11-9-17)30-16-18-5-3-6-19(25)14-18/h3,5-6,8-11,14-15H,2,4,7,12-13,16H2,1H3/b21-15+.

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

propyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 534.50 g/mol, XLogP of 5.96, 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-[[4-[(3-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19199618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).