About (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1,3-thiazol-2-imine
(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1,3-thiazol-2-imine (PubChem CID 2388463) has the molecular formula C27H23F2N3O3S
and a molecular weight of 507.56 g/mol. Its IUPAC name is (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1,3-thiazol-2-imine.
Molecular Properties
| Compound Name | (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1,3-thiazol-2-imine |
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| PubChem CID | 2388463 |
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| Molecular Formula | C27H23F2N3O3S |
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| Molecular Weight | 507.56 g/mol |
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| Exact Mass | 507.14 |
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| IUPAC Name | (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1,3-thiazol-2-imine |
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| SMILES | COc1ccccc1/C=C/C=N/n1c(-c2ccc(OC(F)F)cc2)cs/c1=N\c1ccccc1OC |
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| InChI | InChI=1S/C27H23F2N3O3S/c1-33-24-11-5-3-8-20(24)9-7-17-30-32-23(19-13-15-21(16-14-19)35-26(28)29)18-36-27(32)31-22-10-4-6-12-25(22)34-2/h3-18,26H,1-2H3/b9-7+,30-17+,31-27- |
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| InChIKey | FMJRIPAXRUZNJU-BMXLIVNESA-N |
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| XLogP | 6.61 |
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| TPSA | 57.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 507.56 |
| LogP ≤ 5 | 6.61 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Analyze (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1,3-thiazol-2-imine with MolForge
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Frequently Asked Questions
What is the IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1,3-thiazol-2-imine?
The IUPAC name of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1,3-thiazol-2-imine (CID 2388463) is (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1,3-thiazol-2-imine.
What is the SMILES notation for (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1,3-thiazol-2-imine?
The canonical SMILES for (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1,3-thiazol-2-imine is COc1ccccc1/C=C/C=N/n1c(-c2ccc(OC(F)F)cc2)cs/c1=N\c1ccccc1OC.
What is the InChIKey of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1,3-thiazol-2-imine?
The InChIKey is FMJRIPAXRUZNJU-BMXLIVNESA-N. The full InChI is InChI=1S/C27H23F2N3O3S/c1-33-24-11-5-3-8-20(24)9-7-17-30-32-23(19-13-15-21(16-14-19)35-26(28)29)18-36-27(32)31-22-10-4-6-12-25(22)34-2/h3-18,26H,1-2H3/b9-7+,30-17+,31-27-.
What are the key properties of (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1,3-thiazol-2-imine?
(E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1,3-thiazol-2-imine has a molecular weight of 507.56 g/mol, XLogP of 6.61, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-(difluoromethoxy)phenyl]-N-(2-methoxyphenyl)-3-[(E)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-1,3-thiazol-2-imine is sourced from PubChem (CID 2388463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).