About 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(4-fluorophenyl)urea
1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(4-fluorophenyl)urea (PubChem CID 20815216) has the molecular formula C27H23ClF4N4O2S
and a molecular weight of 579.02 g/mol. Its IUPAC name is 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(4-fluorophenyl)urea.
Molecular Properties
| Compound Name | 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(4-fluorophenyl)urea |
|---|
| PubChem CID | 20815216 |
|---|
| Molecular Formula | C27H23ClF4N4O2S |
|---|
| Molecular Weight | 579.02 g/mol |
|---|
| Exact Mass | 578.12 |
|---|
| IUPAC Name | 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(4-fluorophenyl)urea |
|---|
| SMILES | O=C(NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1)Nc1ccc(F)cc1 |
|---|
| InChI | InChI=1S/C27H23ClF4N4O2S/c28-20-6-2-18(3-7-20)16-34-26-36(15-1-14-33-25(37)35-22-10-8-21(29)9-11-22)24(17-39-26)19-4-12-23(13-5-19)38-27(30,31)32/h2-13,17H,1,14-16H2,(H2,33,35,37)/b34-26- |
|---|
| InChIKey | ZDPCYWHJJKGNPO-CLIDGEQKSA-N |
|---|
| XLogP | 7.22 |
|---|
| TPSA | 67.65 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 579.02 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(4-fluorophenyl)urea 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 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(4-fluorophenyl)urea?
The IUPAC name of 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(4-fluorophenyl)urea (CID 20815216) is 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(4-fluorophenyl)urea.
What is the SMILES notation for 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(4-fluorophenyl)urea?
The canonical SMILES for 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(4-fluorophenyl)urea is O=C(NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(Cl)cc1)Nc1ccc(F)cc1.
What is the InChIKey of 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(4-fluorophenyl)urea?
The InChIKey is ZDPCYWHJJKGNPO-CLIDGEQKSA-N. The full InChI is InChI=1S/C27H23ClF4N4O2S/c28-20-6-2-18(3-7-20)16-34-26-36(15-1-14-33-25(37)35-22-10-8-21(29)9-11-22)24(17-39-26)19-4-12-23(13-5-19)38-27(30,31)32/h2-13,17H,1,14-16H2,(H2,33,35,37)/b34-26-.
What are the key properties of 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(4-fluorophenyl)urea?
1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(4-fluorophenyl)urea has a molecular weight of 579.02 g/mol, XLogP of 7.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[(4-chlorophenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-3-(4-fluorophenyl)urea is sourced from PubChem (CID 20815216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).