About (3-oxo-1H-2-benzofuran-1-yl) 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate
(3-oxo-1H-2-benzofuran-1-yl) 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate (PubChem CID 156713208) has the molecular formula C32H23NO6S2
and a molecular weight of 581.67 g/mol. Its IUPAC name is (3-oxo-1H-2-benzofuran-1-yl) 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate.
Molecular Properties
| Compound Name | (3-oxo-1H-2-benzofuran-1-yl) 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate |
|---|
| PubChem CID | 156713208 |
|---|
| Molecular Formula | C32H23NO6S2 |
|---|
| Molecular Weight | 581.67 g/mol |
|---|
| Exact Mass | 581.10 |
|---|
| IUPAC Name | (3-oxo-1H-2-benzofuran-1-yl) 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate |
|---|
| SMILES | O=C(OC1OC(=O)c2ccccc21)c1ccc(-c2ccc(CC/C=C3/SC(=S)N(Cc4ccccc4)C3=O)o2)cc1 |
|---|
| InChI | InChI=1S/C32H23NO6S2/c34-28-27(41-32(40)33(28)19-20-7-2-1-3-8-20)12-6-9-23-17-18-26(37-23)21-13-15-22(16-14-21)29(35)38-31-25-11-5-4-10-24(25)30(36)39-31/h1-5,7-8,10-18,31H,6,9,19H2/b27-12+ |
|---|
| InChIKey | UIUMOCLYBSTVRB-KKMKTNMSSA-N |
|---|
| XLogP | 6.85 |
|---|
| TPSA | 86.05 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 41 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 581.67 |
| LogP ≤ 5 | 6.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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'} |
|---|
Analyze (3-oxo-1H-2-benzofuran-1-yl) 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate?
The IUPAC name of (3-oxo-1H-2-benzofuran-1-yl) 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate (CID 156713208) is (3-oxo-1H-2-benzofuran-1-yl) 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate.
What is the SMILES notation for (3-oxo-1H-2-benzofuran-1-yl) 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate?
The canonical SMILES for (3-oxo-1H-2-benzofuran-1-yl) 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate is O=C(OC1OC(=O)c2ccccc21)c1ccc(-c2ccc(CC/C=C3/SC(=S)N(Cc4ccccc4)C3=O)o2)cc1.
What is the InChIKey of (3-oxo-1H-2-benzofuran-1-yl) 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate?
The InChIKey is UIUMOCLYBSTVRB-KKMKTNMSSA-N. The full InChI is InChI=1S/C32H23NO6S2/c34-28-27(41-32(40)33(28)19-20-7-2-1-3-8-20)12-6-9-23-17-18-26(37-23)21-13-15-22(16-14-21)29(35)38-31-25-11-5-4-10-24(25)30(36)39-31/h1-5,7-8,10-18,31H,6,9,19H2/b27-12+.
What are the key properties of (3-oxo-1H-2-benzofuran-1-yl) 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate?
(3-oxo-1H-2-benzofuran-1-yl) 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate has a molecular weight of 581.67 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-1H-2-benzofuran-1-yl) 4-[5-[(3E)-3-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)propyl]furan-2-yl]benzoate is sourced from PubChem (CID 156713208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).