About (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid
(Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid (PubChem CID 162583003) has the molecular formula C20H16F4N4O3S
and a molecular weight of 468.43 g/mol. Its IUPAC name is (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid.
Molecular Properties
| Compound Name | (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid |
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| PubChem CID | 162583003 |
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| Molecular Formula | C20H16F4N4O3S |
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| Molecular Weight | 468.43 g/mol |
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| Exact Mass | 468.09 |
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| IUPAC Name | (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid |
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| SMILES | NCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(/C(N)=N/C(=O)O)c(F)c1 |
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| InChI | InChI=1S/C20H16F4N4O3S/c21-14-7-12(5-6-13(14)17(26)28-19(29)30)31-9-16-15(8-25)27-18(32-16)10-1-3-11(4-2-10)20(22,23)24/h1-7H,8-9,25H2,(H2,26,28)(H,29,30) |
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| InChIKey | VZBWKSCCECEISD-UHFFFAOYSA-N |
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| XLogP | 4.39 |
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| TPSA | 123.82 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 468.43 |
| LogP ≤ 5 | 4.39 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid?
The IUPAC name of (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid (CID 162583003) is (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid.
What is the SMILES notation for (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid?
The canonical SMILES for (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid is NCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(/C(N)=N/C(=O)O)c(F)c1.
What is the InChIKey of (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid?
The InChIKey is VZBWKSCCECEISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O3S/c21-14-7-12(5-6-13(14)17(26)28-19(29)30)31-9-16-15(8-25)27-18(32-16)10-1-3-11(4-2-10)20(22,23)24/h1-7H,8-9,25H2,(H2,26,28)(H,29,30).
What are the key properties of (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid?
(Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid has a molecular weight of 468.43 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid is sourced from PubChem (CID 162583003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).