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

C24H24BrNO5S2 — CID 19199254

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

methyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19199254) has the molecular formula C24H24BrNO5S2 and a molecular weight of 550.50 g/mol. Its IUPAC name is methyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 19199254
• Molecular Formula: C24H24BrNO5S2
• Molecular Weight: 550.50 g/mol
• Exact Mass: 549.03
• IUPAC Name: methyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• SMILES: CCOc1cc(/C=C2/SC(=S)N(CCCC(=O)OC)C2=O)ccc1OCc1cccc(Br)c1
• InChI: InChI=1S/C24H24BrNO5S2/c1-3-30-20-13-16(9-10-19(20)31-15-17-6-4-7-18(25)12-17)14-21-23(28)26(24(32)33-21)11-5-8-22(27)29-2/h4,6-7,9-10,12-14H,3,5,8,11,15H2,1-2H3/b21-14+
• InChIKey: KBNWCTSCRAMRIJ-KGENOOAVSA-N
• XLogP: 5.58
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.50
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of methyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19199254) is methyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

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

The canonical SMILES for methyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCOc1cc(/C=C2/SC(=S)N(CCCC(=O)OC)C2=O)ccc1OCc1cccc(Br)c1.

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

The InChIKey is KBNWCTSCRAMRIJ-KGENOOAVSA-N. The full InChI is InChI=1S/C24H24BrNO5S2/c1-3-30-20-13-16(9-10-19(20)31-15-17-6-4-7-18(25)12-17)14-21-23(28)26(24(32)33-21)11-5-8-22(27)29-2/h4,6-7,9-10,12-14H,3,5,8,11,15H2,1-2H3/b21-14+.

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

methyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 550.50 g/mol, XLogP of 5.58, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5E)-5-[[4-[(3-bromophenyl)methoxy]-3-ethoxyphenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19199254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).