About 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid
2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid (PubChem CID 16630453) has the molecular formula C17H18N2O5S2
and a molecular weight of 394.50 g/mol. Its IUPAC name is 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid.
Molecular Properties
| Compound Name | 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid |
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| PubChem CID | 16630453 |
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| Molecular Formula | C17H18N2O5S2 |
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| Molecular Weight | 394.50 g/mol |
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| Exact Mass | 394.07 |
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| IUPAC Name | 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid |
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| SMILES | COC1=CC=CC=C1/C=C\2/C(=O)N(C(=S)S2)CCCC(=O)NCC(=O)O |
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| InChI | InChI=1S/C17H18N2O5S2/c1-24-12-6-3-2-5-11(12)9-13-16(23)19(17(25)26-13)8-4-7-14(20)18-10-15(21)22/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,18,20)(H,21,22)/b13-9- |
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| InChIKey | BEMLHETUBSMVLH-LCYFTJDESA-N |
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| XLogP | 2.10 |
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| TPSA | 153.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 26 |
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| Complexity | 608 |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 394.50 |
| LogP ≤ 5 | 2.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid?
The IUPAC name of 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid (CID 16630453) is 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid.
What is the SMILES notation for 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid?
The canonical SMILES for 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid is COC1=CC=CC=C1/C=C\2/C(=O)N(C(=S)S2)CCCC(=O)NCC(=O)O.
What is the InChIKey of 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid?
The InChIKey is BEMLHETUBSMVLH-LCYFTJDESA-N. The full InChI is InChI=1S/C17H18N2O5S2/c1-24-12-6-3-2-5-11(12)9-13-16(23)19(17(25)26-13)8-4-7-14(20)18-10-15(21)22/h2-3,5-6,9H,4,7-8,10H2,1H3,(H,18,20)(H,21,22)/b13-9-.
What are the key properties of 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid?
2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid has a molecular weight of 394.50 g/mol, XLogP of 2.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanoylamino]acetic acid is sourced from PubChem (CID 16630453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).