About ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate
ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate (PubChem CID 1497119) has the molecular formula C21H20N4O6S
and a molecular weight of 456.48 g/mol. Its IUPAC name is ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate.
Molecular Properties
| Compound Name | ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate |
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| PubChem CID | 1497119 |
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| Molecular Formula | C21H20N4O6S |
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| Molecular Weight | 456.48 g/mol |
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| Exact Mass | 456.11 |
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| IUPAC Name | ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate |
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| SMILES | CCOC(=O)c1c(N=C2SC(=CC(=O)OC)C(=O)N2c2ccccc2)ncn1CC(C)=O |
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| InChI | InChI=1S/C21H20N4O6S/c1-4-31-20(29)17-18(22-12-24(17)11-13(2)26)23-21-25(14-8-6-5-7-9-14)19(28)15(32-21)10-16(27)30-3/h5-10,12H,4,11H2,1-3H3 |
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| InChIKey | VLSJHGGRZFKVGP-UHFFFAOYSA-N |
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| XLogP | 2.47 |
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| TPSA | 120.16 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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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 | 456.48 |
| LogP ≤ 5 | 2.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate?
The IUPAC name of ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate (CID 1497119) is ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate is CCOC(=O)c1c(N=C2SC(=CC(=O)OC)C(=O)N2c2ccccc2)ncn1CC(C)=O.
What is the InChIKey of ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate?
The InChIKey is VLSJHGGRZFKVGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O6S/c1-4-31-20(29)17-18(22-12-24(17)11-13(2)26)23-21-25(14-8-6-5-7-9-14)19(28)15(32-21)10-16(27)30-3/h5-10,12H,4,11H2,1-3H3.
What are the key properties of ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate?
ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate has a molecular weight of 456.48 g/mol, XLogP of 2.47, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-(2-methoxy-2-oxoethylidene)-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]amino]-3-(2-oxopropyl)imidazole-4-carboxylate is sourced from PubChem (CID 1497119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).