About (5Z)-2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one
(5Z)-2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one (PubChem CID 98418413) has the molecular formula C29H26F2N2O4S
and a molecular weight of 536.60 g/mol. Its IUPAC name is (5Z)-2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one.
Molecular Properties
| Compound Name | (5Z)-2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one |
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| PubChem CID | 98418413 |
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| Molecular Formula | C29H26F2N2O4S |
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| Molecular Weight | 536.60 g/mol |
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| Exact Mass | 536.16 |
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| IUPAC Name | (5Z)-2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one |
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| SMILES | O=C(CSC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)c1ccc(C2CCCCC2)cc1 |
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| InChI | InChI=1S/C29H26F2N2O4S/c30-28(31)37-23-14-12-22(13-15-23)33-27(35)25(17-24-7-4-16-36-24)32-29(33)38-18-26(34)21-10-8-20(9-11-21)19-5-2-1-3-6-19/h4,7-17,19,28H,1-3,5-6,18H2/b25-17- |
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| InChIKey | BULVXZFUJWENPJ-UQQQWYQISA-N |
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| XLogP | 7.29 |
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| TPSA | 72.11 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.60 |
| LogP ≤ 5 | 7.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one?
The IUPAC name of (5Z)-2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one (CID 98418413) is (5Z)-2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one.
What is the SMILES notation for (5Z)-2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one?
The canonical SMILES for (5Z)-2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one is O=C(CSC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of (5Z)-2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one?
The InChIKey is BULVXZFUJWENPJ-UQQQWYQISA-N. The full InChI is InChI=1S/C29H26F2N2O4S/c30-28(31)37-23-14-12-22(13-15-23)33-27(35)25(17-24-7-4-16-36-24)32-29(33)38-18-26(34)21-10-8-20(9-11-21)19-5-2-1-3-6-19/h4,7-17,19,28H,1-3,5-6,18H2/b25-17-.
What are the key properties of (5Z)-2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one?
(5Z)-2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one has a molecular weight of 536.60 g/mol, XLogP of 7.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[2-(4-cyclohexylphenyl)-2-oxoethyl]sulfanyl-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 98418413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).