About 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine
4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (PubChem CID 2436332) has the molecular formula C19H14F2N4O5S
and a molecular weight of 448.41 g/mol. Its IUPAC name is 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine |
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| PubChem CID | 2436332 |
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| Molecular Formula | C19H14F2N4O5S |
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| Molecular Weight | 448.41 g/mol |
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| Exact Mass | 448.07 |
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| IUPAC Name | 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine |
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| SMILES | C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2 |
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| InChI | InChI=1S/C19H14F2N4O5S/c1-22-19-24(15(9-31-19)11-2-4-13(5-3-11)30-18(20)21)23-8-12-6-16-17(29-10-28-16)7-14(12)25(26)27/h2-9,18H,10H2,1H3/b22-19-,23-8? |
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| InChIKey | MINRNADOXMLHGW-BPWVBINHSA-N |
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| XLogP | 3.87 |
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| TPSA | 100.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 31 |
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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 | 448.41 |
| LogP ≤ 5 | 3.87 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
The IUPAC name of 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine (CID 2436332) is 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine.
What is the SMILES notation for 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
The canonical SMILES for 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is C/N=c1\scc(-c2ccc(OC(F)F)cc2)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2.
What is the InChIKey of 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
The InChIKey is MINRNADOXMLHGW-BPWVBINHSA-N. The full InChI is InChI=1S/C19H14F2N4O5S/c1-22-19-24(15(9-31-19)11-2-4-13(5-3-11)30-18(20)21)23-8-12-6-16-17(29-10-28-16)7-14(12)25(26)27/h2-9,18H,10H2,1H3/b22-19-,23-8?.
What are the key properties of 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine?
4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine has a molecular weight of 448.41 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(difluoromethoxy)phenyl]-N-methyl-3-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1,3-thiazol-2-imine is sourced from PubChem (CID 2436332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).