About methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate
methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate (PubChem CID 132584872) has the molecular formula C28H22BrN3O3S
and a molecular weight of 560.47 g/mol. Its IUPAC name is methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate.
Molecular Properties
| Compound Name | methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate |
|---|
| PubChem CID | 132584872 |
|---|
| Molecular Formula | C28H22BrN3O3S |
|---|
| Molecular Weight | 560.47 g/mol |
|---|
| Exact Mass | 559.06 |
|---|
| IUPAC Name | methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate |
|---|
| SMILES | COC(=O)/C=C1\C(=O)N(c2nc3ccccc3s2)C(/C=C/c2cccc(C)c2)N1c1ccc(Br)cc1 |
|---|
| InChI | InChI=1S/C28H22BrN3O3S/c1-18-6-5-7-19(16-18)10-15-25-31(21-13-11-20(29)12-14-21)23(17-26(33)35-2)27(34)32(25)28-30-22-8-3-4-9-24(22)36-28/h3-17,25H,1-2H3/b15-10+,23-17+ |
|---|
| InChIKey | KZAMAXKYKSAHHY-GOTGCJRDSA-N |
|---|
| XLogP | 6.32 |
|---|
| TPSA | 62.74 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 560.47 |
| LogP ≤ 5 | 6.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate 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 methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate?
The IUPAC name of methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate (CID 132584872) is methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate.
What is the SMILES notation for methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate?
The canonical SMILES for methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate is COC(=O)/C=C1\C(=O)N(c2nc3ccccc3s2)C(/C=C/c2cccc(C)c2)N1c1ccc(Br)cc1.
What is the InChIKey of methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate?
The InChIKey is KZAMAXKYKSAHHY-GOTGCJRDSA-N. The full InChI is InChI=1S/C28H22BrN3O3S/c1-18-6-5-7-19(16-18)10-15-25-31(21-13-11-20(29)12-14-21)23(17-26(33)35-2)27(34)32(25)28-30-22-8-3-4-9-24(22)36-28/h3-17,25H,1-2H3/b15-10+,23-17+.
What are the key properties of methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate?
methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate has a molecular weight of 560.47 g/mol, XLogP of 6.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[1-(1,3-benzothiazol-2-yl)-3-(4-bromophenyl)-2-[(E)-2-(3-methylphenyl)ethenyl]-5-oxoimidazolidin-4-ylidene]acetate is sourced from PubChem (CID 132584872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).