About (5Z)-3-(2,3-dihydro-1H-inden-5-yl)-5-[(2,4-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one
(5Z)-3-(2,3-dihydro-1H-inden-5-yl)-5-[(2,4-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (PubChem CID 127045607) has the molecular formula C20H18N2O3S
and a molecular weight of 366.44 g/mol. Its IUPAC name is (5Z)-3-(2,3-dihydro-1H-inden-5-yl)-5-[(2,4-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-3-(2,3-dihydro-1H-inden-5-yl)-5-[(2,4-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one |
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| PubChem CID | 127045607 |
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| Molecular Formula | C20H18N2O3S |
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| Molecular Weight | 366.44 g/mol |
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| Exact Mass | 366.10 |
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| IUPAC Name | (5Z)-3-(2,3-dihydro-1H-inden-5-yl)-5-[(2,4-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one |
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| SMILES | CN1C(=S)N(c2ccc3c(c2)CCC3)C(=O)/C1=C/c1ccc(O)cc1O |
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| InChI | InChI=1S/C20H18N2O3S/c1-21-17(10-14-6-8-16(23)11-18(14)24)19(25)22(20(21)26)15-7-5-12-3-2-4-13(12)9-15/h5-11,23-24H,2-4H2,1H3/b17-10- |
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| InChIKey | MJJSYWVUFGCDIG-YVLHZVERSA-N |
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| XLogP | 3.19 |
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| TPSA | 64.01 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 26 |
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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 | 366.44 |
| LogP ≤ 5 | 3.19 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'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 (5Z)-3-(2,3-dihydro-1H-inden-5-yl)-5-[(2,4-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The IUPAC name of (5Z)-3-(2,3-dihydro-1H-inden-5-yl)-5-[(2,4-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one (CID 127045607) is (5Z)-3-(2,3-dihydro-1H-inden-5-yl)-5-[(2,4-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one.
What is the SMILES notation for (5Z)-3-(2,3-dihydro-1H-inden-5-yl)-5-[(2,4-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The canonical SMILES for (5Z)-3-(2,3-dihydro-1H-inden-5-yl)-5-[(2,4-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is CN1C(=S)N(c2ccc3c(c2)CCC3)C(=O)/C1=C/c1ccc(O)cc1O.
What is the InChIKey of (5Z)-3-(2,3-dihydro-1H-inden-5-yl)-5-[(2,4-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
The InChIKey is MJJSYWVUFGCDIG-YVLHZVERSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-21-17(10-14-6-8-16(23)11-18(14)24)19(25)22(20(21)26)15-7-5-12-3-2-4-13(12)9-15/h5-11,23-24H,2-4H2,1H3/b17-10-.
What are the key properties of (5Z)-3-(2,3-dihydro-1H-inden-5-yl)-5-[(2,4-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one?
(5Z)-3-(2,3-dihydro-1H-inden-5-yl)-5-[(2,4-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one has a molecular weight of 366.44 g/mol, XLogP of 3.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(2,3-dihydro-1H-inden-5-yl)-5-[(2,4-dihydroxyphenyl)methylidene]-1-methyl-2-sulfanylideneimidazolidin-4-one is sourced from PubChem (CID 127045607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).