About N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide
N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide (PubChem CID 151000514) has the molecular formula C15H13ClF2N2OS2
and a molecular weight of 374.87 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide.
Molecular Properties
| Compound Name | N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide |
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| PubChem CID | 151000514 |
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| Molecular Formula | C15H13ClF2N2OS2 |
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| Molecular Weight | 374.87 g/mol |
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| Exact Mass | 374.01 |
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| IUPAC Name | N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide |
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| SMILES | [O-]/[N+](=C\c1cnc(SCCC=C(F)F)s1)Cc1ccc(Cl)cc1 |
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| InChI | InChI=1S/C15H13ClF2N2OS2/c16-12-5-3-11(4-6-12)9-20(21)10-13-8-19-15(23-13)22-7-1-2-14(17)18/h2-6,8,10H,1,7,9H2/b20-10- |
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| InChIKey | LTZRUVGSIPRDCM-JMIUGGIZSA-N |
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| XLogP | 5.19 |
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| TPSA | 38.96 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 23 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 374.87 |
| LogP ≤ 5 | 5.19 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide (CID 151000514) is N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide is [O-]/[N+](=C\c1cnc(SCCC=C(F)F)s1)Cc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide?
The InChIKey is LTZRUVGSIPRDCM-JMIUGGIZSA-N. The full InChI is InChI=1S/C15H13ClF2N2OS2/c16-12-5-3-11(4-6-12)9-20(21)10-13-8-19-15(23-13)22-7-1-2-14(17)18/h2-6,8,10H,1,7,9H2/b20-10-.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide?
N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide has a molecular weight of 374.87 g/mol, XLogP of 5.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-[2-(4,4-difluorobut-3-enylsulfanyl)-1,3-thiazol-5-yl]methanimine oxide is sourced from PubChem (CID 151000514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).