[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate

C25H18BrNO4S2 — CID 18773037

About [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate

[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate (PubChem CID 18773037) has the molecular formula C25H18BrNO4S2 and a molecular weight of 540.46 g/mol. Its IUPAC name is [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate.

Molecular Properties

• Compound Name: [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
• PubChem CID: 18773037
• Molecular Formula: C25H18BrNO4S2
• Molecular Weight: 540.46 g/mol
• Exact Mass: 538.99
• IUPAC Name: [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate
• SMILES: COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1cccc(Br)c1
• InChI: InChI=1S/C25H18BrNO4S2/c1-30-21-12-17(10-11-20(21)31-24(29)18-8-5-9-19(26)14-18)13-22-23(28)27(25(32)33-22)15-16-6-3-2-4-7-16/h2-14H,15H2,1H3/b22-13+
• InChIKey: IKRHRWUNYFASGL-LPYMAVHISA-N
• XLogP: 6.08
• TPSA: 55.84 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.46
LogP ≤ 5	6.08
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': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate?

The IUPAC name of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate (CID 18773037) is [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate.

What is the SMILES notation for [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate?

The canonical SMILES for [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate is COc1cc(/C=C2/SC(=S)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1cccc(Br)c1.

What is the InChIKey of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate?

The InChIKey is IKRHRWUNYFASGL-LPYMAVHISA-N. The full InChI is InChI=1S/C25H18BrNO4S2/c1-30-21-12-17(10-11-20(21)31-24(29)18-8-5-9-19(26)14-18)13-22-23(28)27(25(32)33-22)15-16-6-3-2-4-7-16/h2-14H,15H2,1H3/b22-13+.

What are the key properties of [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate?

[4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate has a molecular weight of 540.46 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(E)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenyl] 3-bromobenzoate is sourced from PubChem (CID 18773037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).