About methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-fluorophenyl]acetate
methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-fluorophenyl]acetate (PubChem CID 71265950) has the molecular formula C28H24ClFN2O4S
and a molecular weight of 539.03 g/mol. Its IUPAC name is methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-fluorophenyl]acetate.
Molecular Properties
| Compound Name | methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-fluorophenyl]acetate |
|---|
| PubChem CID | 71265950 |
|---|
| Molecular Formula | C28H24ClFN2O4S |
|---|
| Molecular Weight | 539.03 g/mol |
|---|
| Exact Mass | 538.11 |
|---|
| IUPAC Name | methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-fluorophenyl]acetate |
|---|
| SMILES | COC(=O)Cc1ccc(-c2ccc(-c3snc(C)c3NC(=O)O[C@H](C)c3ccccc3Cl)cc2)c(F)c1 |
|---|
| InChI | InChI=1S/C28H24ClFN2O4S/c1-16-26(31-28(34)36-17(2)21-6-4-5-7-23(21)29)27(37-32-16)20-11-9-19(10-12-20)22-13-8-18(14-24(22)30)15-25(33)35-3/h4-14,17H,15H2,1-3H3,(H,31,34)/t17-/m1/s1 |
|---|
| InChIKey | WWRLYLPEOYPNRE-QGZVFWFLSA-N |
|---|
| XLogP | 7.60 |
|---|
| TPSA | 77.52 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 37 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 539.03 |
| LogP ≤ 5 | 7.60 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-fluorophenyl]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 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-fluorophenyl]acetate?
The IUPAC name of methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-fluorophenyl]acetate (CID 71265950) is methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-fluorophenyl]acetate is COC(=O)Cc1ccc(-c2ccc(-c3snc(C)c3NC(=O)O[C@H](C)c3ccccc3Cl)cc2)c(F)c1.
What is the InChIKey of methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-fluorophenyl]acetate?
The InChIKey is WWRLYLPEOYPNRE-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H24ClFN2O4S/c1-16-26(31-28(34)36-17(2)21-6-4-5-7-23(21)29)27(37-32-16)20-11-9-19(10-12-20)22-13-8-18(14-24(22)30)15-25(33)35-3/h4-14,17H,15H2,1-3H3,(H,31,34)/t17-/m1/s1.
What are the key properties of methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-fluorophenyl]acetate?
methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-fluorophenyl]acetate has a molecular weight of 539.03 g/mol, XLogP of 7.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-thiazol-5-yl]phenyl]-3-fluorophenyl]acetate is sourced from PubChem (CID 71265950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).