About (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminopropanoic acid
(2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminopropanoic acid (PubChem CID 10625407) has the molecular formula C29H34N2O4S
and a molecular weight of 506.67 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminopropanoic acid.
Molecular Properties
| Compound Name | (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminopropanoic acid |
|---|
| PubChem CID | 10625407 |
|---|
| Molecular Formula | C29H34N2O4S |
|---|
| Molecular Weight | 506.67 g/mol |
|---|
| Exact Mass | 506.22 |
|---|
| IUPAC Name | (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminopropanoic acid |
|---|
| SMILES | C/C(=N\OC(c1ccc(OCc2nc(-c3ccc(C(C)C)cc3)cs2)cc1)C1CCCCC1)C(=O)O |
|---|
| InChI | InChI=1S/C29H34N2O4S/c1-19(2)21-9-11-22(12-10-21)26-18-36-27(30-26)17-34-25-15-13-24(14-16-25)28(23-7-5-4-6-8-23)35-31-20(3)29(32)33/h9-16,18-19,23,28H,4-8,17H2,1-3H3,(H,32,33)/b31-20+ |
|---|
| InChIKey | WQNDQDUTLZQLMR-AJBULDERSA-N |
|---|
| XLogP | 7.61 |
|---|
| TPSA | 81.01 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 36 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 506.67 |
| LogP ≤ 5 | 7.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminopropanoic acid 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 (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminopropanoic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminopropanoic acid (CID 10625407) is (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminopropanoic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminopropanoic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminopropanoic acid is C/C(=N\OC(c1ccc(OCc2nc(-c3ccc(C(C)C)cc3)cs2)cc1)C1CCCCC1)C(=O)O.
What is the InChIKey of (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminopropanoic acid?
The InChIKey is WQNDQDUTLZQLMR-AJBULDERSA-N. The full InChI is InChI=1S/C29H34N2O4S/c1-19(2)21-9-11-22(12-10-21)26-18-36-27(30-26)17-34-25-15-13-24(14-16-25)28(23-7-5-4-6-8-23)35-31-20(3)29(32)33/h9-16,18-19,23,28H,4-8,17H2,1-3H3,(H,32,33)/b31-20+.
What are the key properties of (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminopropanoic acid?
(2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminopropanoic acid has a molecular weight of 506.67 g/mol, XLogP of 7.61, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminopropanoic acid is sourced from PubChem (CID 10625407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).