About (5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylimidazol-4-one
(5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylimidazol-4-one (PubChem CID 6217695) has the molecular formula C27H21F2N3O4S
and a molecular weight of 521.55 g/mol. Its IUPAC name is (5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylimidazol-4-one.
Molecular Properties
| Compound Name | (5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylimidazol-4-one |
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| PubChem CID | 6217695 |
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| Molecular Formula | C27H21F2N3O4S |
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| Molecular Weight | 521.55 g/mol |
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| Exact Mass | 521.12 |
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| IUPAC Name | (5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylimidazol-4-one |
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| SMILES | Cc1[nH]c2ccccc2c1C(=O)C(C)SC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1 |
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| InChI | InChI=1S/C27H21F2N3O4S/c1-15-23(20-7-3-4-8-21(20)30-15)24(33)16(2)37-27-31-22(14-19-6-5-13-35-19)25(34)32(27)17-9-11-18(12-10-17)36-26(28)29/h3-14,16,26,30H,1-2H3/b22-14- |
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| InChIKey | GRNLCWDGMMYFGR-HMAPJEAMSA-N |
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| XLogP | 6.42 |
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| TPSA | 87.90 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 521.55 |
| LogP ≤ 5 | 6.42 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Analyze (5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylimidazol-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of (5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylimidazol-4-one?
The IUPAC name of (5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylimidazol-4-one (CID 6217695) is (5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylimidazol-4-one.
What is the SMILES notation for (5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylimidazol-4-one?
The canonical SMILES for (5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylimidazol-4-one is Cc1[nH]c2ccccc2c1C(=O)C(C)SC1=N/C(=C\c2ccco2)C(=O)N1c1ccc(OC(F)F)cc1.
What is the InChIKey of (5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylimidazol-4-one?
The InChIKey is GRNLCWDGMMYFGR-HMAPJEAMSA-N. The full InChI is InChI=1S/C27H21F2N3O4S/c1-15-23(20-7-3-4-8-21(20)30-15)24(33)16(2)37-27-31-22(14-19-6-5-13-35-19)25(34)32(27)17-9-11-18(12-10-17)36-26(28)29/h3-14,16,26,30H,1-2H3/b22-14-.
What are the key properties of (5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylimidazol-4-one?
(5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylimidazol-4-one has a molecular weight of 521.55 g/mol, XLogP of 6.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[4-(difluoromethoxy)phenyl]-5-(furan-2-ylmethylidene)-2-[1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl]sulfanylimidazol-4-one is sourced from PubChem (CID 6217695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).