About propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate
propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (PubChem CID 19198253) has the molecular formula C24H21BrN2O4S2
and a molecular weight of 545.48 g/mol. Its IUPAC name is propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.
Molecular Properties
| Compound Name | propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate |
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| PubChem CID | 19198253 |
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| Molecular Formula | C24H21BrN2O4S2 |
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| Molecular Weight | 545.48 g/mol |
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| Exact Mass | 544.01 |
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| IUPAC Name | propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate |
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| SMILES | CCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC)c3ccc(Br)cc32)SC1=S |
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| InChI | InChI=1S/C24H21BrN2O4S2/c1-3-12-31-23(30)19(14-8-6-5-7-9-14)27-22(29)20(33-24(27)32)18-16-13-15(25)10-11-17(16)26(4-2)21(18)28/h5-11,13,19H,3-4,12H2,1-2H3/b20-18- |
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| InChIKey | HPKBEYDQKYVHNE-ZZEZOPTASA-N |
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| XLogP | 5.08 |
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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 | 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 | 545.48 |
| LogP ≤ 5 | 5.08 |
| 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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Analyze propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The IUPAC name of propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate (CID 19198253) is propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate.
What is the SMILES notation for propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The canonical SMILES for propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is CCCOC(=O)C(c1ccccc1)N1C(=O)/C(=C2/C(=O)N(CC)c3ccc(Br)cc32)SC1=S.
What is the InChIKey of propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
The InChIKey is HPKBEYDQKYVHNE-ZZEZOPTASA-N. The full InChI is InChI=1S/C24H21BrN2O4S2/c1-3-12-31-23(30)19(14-8-6-5-7-9-14)27-22(29)20(33-24(27)32)18-16-13-15(25)10-11-17(16)26(4-2)21(18)28/h5-11,13,19H,3-4,12H2,1-2H3/b20-18-.
What are the key properties of propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate?
propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate has a molecular weight of 545.48 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[(5Z)-5-(5-bromo-1-ethyl-2-oxoindol-3-ylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetate is sourced from PubChem (CID 19198253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).