About 2-[(5Z)-5-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid
2-[(5Z)-5-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid (PubChem CID 155517781) has the molecular formula C28H21BrN2O4S2
and a molecular weight of 593.52 g/mol. Its IUPAC name is 2-[(5Z)-5-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid.
Molecular Properties
| Compound Name | 2-[(5Z)-5-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid |
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| PubChem CID | 155517781 |
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| Molecular Formula | C28H21BrN2O4S2 |
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| Molecular Weight | 593.52 g/mol |
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| Exact Mass | 592.01 |
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| IUPAC Name | 2-[(5Z)-5-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid |
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| SMILES | O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2cccc(OCc3ccc(Br)cc3)c2)SC1=S |
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| InChI | InChI=1S/C28H21BrN2O4S2/c29-20-10-8-17(9-11-20)16-35-21-5-3-4-18(12-21)13-25-26(32)31(28(36)37-25)24(27(33)34)14-19-15-30-23-7-2-1-6-22(19)23/h1-13,15,24,30H,14,16H2,(H,33,34)/b25-13- |
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| InChIKey | KRQMRQNZWYPLIZ-MXAYSNPKSA-N |
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| XLogP | 6.41 |
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| TPSA | 82.63 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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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 | 593.52 |
| LogP ≤ 5 | 6.41 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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 2-[(5Z)-5-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid?
The IUPAC name of 2-[(5Z)-5-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid (CID 155517781) is 2-[(5Z)-5-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid.
What is the SMILES notation for 2-[(5Z)-5-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid?
The canonical SMILES for 2-[(5Z)-5-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid is O=C(O)C(Cc1c[nH]c2ccccc12)N1C(=O)/C(=C/c2cccc(OCc3ccc(Br)cc3)c2)SC1=S.
What is the InChIKey of 2-[(5Z)-5-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid?
The InChIKey is KRQMRQNZWYPLIZ-MXAYSNPKSA-N. The full InChI is InChI=1S/C28H21BrN2O4S2/c29-20-10-8-17(9-11-20)16-35-21-5-3-4-18(12-21)13-25-26(32)31(28(36)37-25)24(27(33)34)14-19-15-30-23-7-2-1-6-22(19)23/h1-13,15,24,30H,14,16H2,(H,33,34)/b25-13-.
What are the key properties of 2-[(5Z)-5-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid?
2-[(5Z)-5-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid has a molecular weight of 593.52 g/mol, XLogP of 6.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5Z)-5-[[3-[(4-bromophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-3-(1H-indol-3-yl)propanoic acid is sourced from PubChem (CID 155517781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).