About (5Z)-5-[(3-bromophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one
(5Z)-5-[(3-bromophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (PubChem CID 42604874) has the molecular formula C25H18BrN3O2S
and a molecular weight of 504.41 g/mol. Its IUPAC name is (5Z)-5-[(3-bromophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
Molecular Properties
| Compound Name | (5Z)-5-[(3-bromophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one |
|---|
| PubChem CID | 42604874 |
|---|
| Molecular Formula | C25H18BrN3O2S |
|---|
| Molecular Weight | 504.41 g/mol |
|---|
| Exact Mass | 503.03 |
|---|
| IUPAC Name | (5Z)-5-[(3-bromophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one |
|---|
| SMILES | O=C1N=C(N2N=C(c3ccccc3)CC2c2ccccc2O)S/C1=C\c1cccc(Br)c1 |
|---|
| InChI | InChI=1S/C25H18BrN3O2S/c26-18-10-6-7-16(13-18)14-23-24(31)27-25(32-23)29-21(19-11-4-5-12-22(19)30)15-20(28-29)17-8-2-1-3-9-17/h1-14,21,30H,15H2/b23-14- |
|---|
| InChIKey | ACDVZHZYFNCALK-UCQKPKSFSA-N |
|---|
| XLogP | 5.98 |
|---|
| TPSA | 65.26 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 3 |
|---|
| Heavy Atoms | 32 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 504.41 |
| LogP ≤ 5 | 5.98 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
|---|
Analyze (5Z)-5-[(3-bromophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one 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 (5Z)-5-[(3-bromophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[(3-bromophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one (CID 42604874) is (5Z)-5-[(3-bromophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[(3-bromophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[(3-bromophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is O=C1N=C(N2N=C(c3ccccc3)CC2c2ccccc2O)S/C1=C\c1cccc(Br)c1.
What is the InChIKey of (5Z)-5-[(3-bromophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
The InChIKey is ACDVZHZYFNCALK-UCQKPKSFSA-N. The full InChI is InChI=1S/C25H18BrN3O2S/c26-18-10-6-7-16(13-18)14-23-24(31)27-25(32-23)29-21(19-11-4-5-12-22(19)30)15-20(28-29)17-8-2-1-3-9-17/h1-14,21,30H,15H2/b23-14-.
What are the key properties of (5Z)-5-[(3-bromophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one?
(5Z)-5-[(3-bromophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one has a molecular weight of 504.41 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-bromophenyl)methylidene]-2-[3-(2-hydroxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 42604874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).