About N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide
N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide (PubChem CID 67237788) has the molecular formula C22H22ClFN4OS
and a molecular weight of 444.96 g/mol. Its IUPAC name is N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide.
Molecular Properties
| Compound Name | N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide |
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| PubChem CID | 67237788 |
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| Molecular Formula | C22H22ClFN4OS |
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| Molecular Weight | 444.96 g/mol |
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| Exact Mass | 444.12 |
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| IUPAC Name | N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide |
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| SMILES | Cc1cc(/N=C/N(C)C(C)C)c(Cl)cc1Oc1nc(/C=C/c2ccc(F)cc2)ns1 |
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| InChI | InChI=1S/C22H22ClFN4OS/c1-14(2)28(4)13-25-19-11-15(3)20(12-18(19)23)29-22-26-21(27-30-22)10-7-16-5-8-17(24)9-6-16/h5-14H,1-4H3/b10-7+,25-13+ |
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| InChIKey | WSVYWHSLBDHQDV-ZSUUSQSNSA-N |
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| XLogP | 6.60 |
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| TPSA | 50.61 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 444.96 |
| LogP ≤ 5 | 6.60 |
| H-Bond Donors ≤ 5 | 0 |
| 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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Analyze N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide with MolForge
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Frequently Asked Questions
What is the IUPAC name of N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide?
The IUPAC name of N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide (CID 67237788) is N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide.
What is the SMILES notation for N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide?
The canonical SMILES for N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide is Cc1cc(/N=C/N(C)C(C)C)c(Cl)cc1Oc1nc(/C=C/c2ccc(F)cc2)ns1.
What is the InChIKey of N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide?
The InChIKey is WSVYWHSLBDHQDV-ZSUUSQSNSA-N. The full InChI is InChI=1S/C22H22ClFN4OS/c1-14(2)28(4)13-25-19-11-15(3)20(12-18(19)23)29-22-26-21(27-30-22)10-7-16-5-8-17(24)9-6-16/h5-14H,1-4H3/b10-7+,25-13+.
What are the key properties of N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide?
N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide has a molecular weight of 444.96 g/mol, XLogP of 6.60, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-chloro-4-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-1,2,4-thiadiazol-5-yl]oxy]-5-methylphenyl]-N-methyl-N-propan-2-ylmethanimidamide is sourced from PubChem (CID 67237788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).