About methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate
methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate (PubChem CID 19168275) has the molecular formula C21H16N2O4S2
and a molecular weight of 424.50 g/mol. Its IUPAC name is methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate.
Molecular Properties
| Compound Name | methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate |
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| PubChem CID | 19168275 |
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| Molecular Formula | C21H16N2O4S2 |
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| Molecular Weight | 424.50 g/mol |
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| Exact Mass | 424.06 |
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| IUPAC Name | methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate |
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| SMILES | COC(=O)CN1C(=O)/C(=C2\SC(=S)N(c3ccc(C)cc3)C2=O)c2ccccc21 |
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| InChI | InChI=1S/C21H16N2O4S2/c1-12-7-9-13(10-8-12)23-20(26)18(29-21(23)28)17-14-5-3-4-6-15(14)22(19(17)25)11-16(24)27-2/h3-10H,11H2,1-2H3/b18-17- |
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| InChIKey | QTNQUWMBNDJLSD-ZCXUNETKSA-N |
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| XLogP | 3.29 |
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| TPSA | 66.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 29 |
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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 | 424.50 |
| LogP ≤ 5 | 3.29 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate?
The IUPAC name of methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate (CID 19168275) is methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate.
What is the SMILES notation for methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate?
The canonical SMILES for methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate is COC(=O)CN1C(=O)/C(=C2\SC(=S)N(c3ccc(C)cc3)C2=O)c2ccccc21.
What is the InChIKey of methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate?
The InChIKey is QTNQUWMBNDJLSD-ZCXUNETKSA-N. The full InChI is InChI=1S/C21H16N2O4S2/c1-12-7-9-13(10-8-12)23-20(26)18(29-21(23)28)17-14-5-3-4-6-15(14)22(19(17)25)11-16(24)27-2/h3-10H,11H2,1-2H3/b18-17-.
What are the key properties of methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate?
methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate has a molecular weight of 424.50 g/mol, XLogP of 3.29, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3Z)-3-[3-(4-methylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]-2-oxoindol-1-yl]acetate is sourced from PubChem (CID 19168275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).