butyl 4-[5-[(E)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C25H19BrClNO4S2 — CID 126334825

About butyl 4-[5-[(E)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

butyl 4-[5-[(E)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 126334825) has the molecular formula C25H19BrClNO4S2 and a molecular weight of 576.92 g/mol. Its IUPAC name is butyl 4-[5-[(E)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: butyl 4-[5-[(E)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 126334825
• Molecular Formula: C25H19BrClNO4S2
• Molecular Weight: 576.92 g/mol
• Exact Mass: 574.96
• IUPAC Name: butyl 4-[5-[(E)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(c4ccc(Br)c(Cl)c4)C3=O)o2)cc1
• InChI: InChI=1S/C25H19BrClNO4S2/c1-2-3-12-31-24(30)16-6-4-15(5-7-16)21-11-9-18(32-21)14-22-23(29)28(25(33)34-22)17-8-10-19(26)20(27)13-17/h4-11,13-14H,2-3,12H2,1H3/b22-14+
• InChIKey: ZTVIUEOSZPCGPF-HYARGMPZSA-N
• XLogP: 7.73
• TPSA: 59.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.92
LogP ≤ 5	7.73
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': 'Aliphatic_long_chain', '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 butyl 4-[5-[(E)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of butyl 4-[5-[(E)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 126334825) is butyl 4-[5-[(E)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for butyl 4-[5-[(E)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for butyl 4-[5-[(E)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is CCCCOC(=O)c1ccc(-c2ccc(/C=C3/SC(=S)N(c4ccc(Br)c(Cl)c4)C3=O)o2)cc1.

What is the InChIKey of butyl 4-[5-[(E)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is ZTVIUEOSZPCGPF-HYARGMPZSA-N. The full InChI is InChI=1S/C25H19BrClNO4S2/c1-2-3-12-31-24(30)16-6-4-15(5-7-16)21-11-9-18(32-21)14-22-23(29)28(25(33)34-22)17-8-10-19(26)20(27)13-17/h4-11,13-14H,2-3,12H2,1H3/b22-14+.

What are the key properties of butyl 4-[5-[(E)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

butyl 4-[5-[(E)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 576.92 g/mol, XLogP of 7.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 4-[5-[(E)-[3-(4-bromo-3-chlorophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126334825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).