About (5E)-3-(3-chloro-4-methoxyphenyl)-2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one
(5E)-3-(3-chloro-4-methoxyphenyl)-2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (PubChem CID 16560354) has the molecular formula C24H18Cl2N2O3S2
and a molecular weight of 517.46 g/mol. Its IUPAC name is (5E)-3-(3-chloro-4-methoxyphenyl)-2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.
Molecular Properties
| Compound Name | (5E)-3-(3-chloro-4-methoxyphenyl)-2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one |
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| PubChem CID | 16560354 |
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| Molecular Formula | C24H18Cl2N2O3S2 |
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| Molecular Weight | 517.46 g/mol |
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| Exact Mass | 516.01 |
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| IUPAC Name | (5E)-3-(3-chloro-4-methoxyphenyl)-2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one |
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| SMILES | COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SC(C)C(=O)c2ccc(Cl)cc2)cc1Cl |
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| InChI | InChI=1S/C24H18Cl2N2O3S2/c1-14(22(29)15-5-7-16(25)8-6-15)33-24-27-20(13-18-4-3-11-32-18)23(30)28(24)17-9-10-21(31-2)19(26)12-17/h3-14H,1-2H3/b20-13+ |
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| InChIKey | WAJUJBGPJFNARM-DEDYPNTBSA-N |
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| XLogP | 6.81 |
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| TPSA | 58.97 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 517.46 |
| LogP ≤ 5 | 6.81 |
| 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 (5E)-3-(3-chloro-4-methoxyphenyl)-2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The IUPAC name of (5E)-3-(3-chloro-4-methoxyphenyl)-2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one (CID 16560354) is (5E)-3-(3-chloro-4-methoxyphenyl)-2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one.
What is the SMILES notation for (5E)-3-(3-chloro-4-methoxyphenyl)-2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The canonical SMILES for (5E)-3-(3-chloro-4-methoxyphenyl)-2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is COc1ccc(N2C(=O)/C(=C\c3cccs3)N=C2SC(C)C(=O)c2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of (5E)-3-(3-chloro-4-methoxyphenyl)-2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
The InChIKey is WAJUJBGPJFNARM-DEDYPNTBSA-N. The full InChI is InChI=1S/C24H18Cl2N2O3S2/c1-14(22(29)15-5-7-16(25)8-6-15)33-24-27-20(13-18-4-3-11-32-18)23(30)28(24)17-9-10-21(31-2)19(26)12-17/h3-14H,1-2H3/b20-13+.
What are the key properties of (5E)-3-(3-chloro-4-methoxyphenyl)-2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one?
(5E)-3-(3-chloro-4-methoxyphenyl)-2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one has a molecular weight of 517.46 g/mol, XLogP of 6.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-(3-chloro-4-methoxyphenyl)-2-[1-(4-chlorophenyl)-1-oxopropan-2-yl]sulfanyl-5-(thiophen-2-ylmethylidene)imidazol-4-one is sourced from PubChem (CID 16560354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).