methyl 4-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

C25H26BrNO5S2 — CID 19199224

About methyl 4-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate

methyl 4-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (PubChem CID 19199224) has the molecular formula C25H26BrNO5S2 and a molecular weight of 564.52 g/mol. Its IUPAC name is methyl 4-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• PubChem CID: 19199224
• Molecular Formula: C25H26BrNO5S2
• Molecular Weight: 564.52 g/mol
• Exact Mass: 563.04
• IUPAC Name: methyl 4-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate
• SMILES: CCOc1cc(/C=C2\SC(=S)N(CCCC(=O)OC)C2=O)cc(Br)c1OCc1ccc(C)cc1
• InChI: InChI=1S/C25H26BrNO5S2/c1-4-31-20-13-18(12-19(26)23(20)32-15-17-9-7-16(2)8-10-17)14-21-24(29)27(25(33)34-21)11-5-6-22(28)30-3/h7-10,12-14H,4-6,11,15H2,1-3H3/b21-14-
• InChIKey: UGBRPPPWNJKMBX-STZFKDTASA-N
• XLogP: 5.89
• TPSA: 65.07 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.52
LogP ≤ 5	5.89
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-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The IUPAC name of methyl 4-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate (CID 19199224) is methyl 4-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate.

What is the SMILES notation for methyl 4-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The canonical SMILES for methyl 4-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is CCOc1cc(/C=C2\SC(=S)N(CCCC(=O)OC)C2=O)cc(Br)c1OCc1ccc(C)cc1.

What is the InChIKey of methyl 4-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

The InChIKey is UGBRPPPWNJKMBX-STZFKDTASA-N. The full InChI is InChI=1S/C25H26BrNO5S2/c1-4-31-20-13-18(12-19(26)23(20)32-15-17-9-7-16(2)8-10-17)14-21-24(29)27(25(33)34-21)11-5-6-22(28)30-3/h7-10,12-14H,4-6,11,15H2,1-3H3/b21-14-.

What are the key properties of methyl 4-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate?

methyl 4-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate has a molecular weight of 564.52 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[(5Z)-5-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoate is sourced from PubChem (CID 19199224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).