About (5Z)-2-(4-ethylphenyl)imino-5-[[2-[4-(hydroxymethyl)anilino]-4-pyridinyl]methylidene]-3-methyl-1,3-thiazolidin-4-one
(5Z)-2-(4-ethylphenyl)imino-5-[[2-[4-(hydroxymethyl)anilino]-4-pyridinyl]methylidene]-3-methyl-1,3-thiazolidin-4-one (PubChem CID 134153592) has the molecular formula C25H24N4O2S
and a molecular weight of 444.56 g/mol. Its IUPAC name is (5Z)-2-(4-ethylphenyl)imino-5-[[2-[4-(hydroxymethyl)anilino]-4-pyridinyl]methylidene]-3-methyl-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | (5Z)-2-(4-ethylphenyl)imino-5-[[2-[4-(hydroxymethyl)anilino]-4-pyridinyl]methylidene]-3-methyl-1,3-thiazolidin-4-one |
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| PubChem CID | 134153592 |
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| Molecular Formula | C25H24N4O2S |
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| Molecular Weight | 444.56 g/mol |
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| Exact Mass | 444.16 |
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| IUPAC Name | (5Z)-2-(4-ethylphenyl)imino-5-[[2-[4-(hydroxymethyl)anilino]-4-pyridinyl]methylidene]-3-methyl-1,3-thiazolidin-4-one |
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| SMILES | CCc1ccc(/N=C2/S/C(=C\c3ccnc(Nc4ccc(CO)cc4)c3)C(=O)N2C)cc1 |
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| InChI | InChI=1S/C25H24N4O2S/c1-3-17-4-8-21(9-5-17)28-25-29(2)24(31)22(32-25)14-19-12-13-26-23(15-19)27-20-10-6-18(16-30)7-11-20/h4-15,30H,3,16H2,1-2H3,(H,26,27)/b22-14-,28-25+ |
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| InChIKey | QXSPNZFXJSJVLX-NAZNCCOQSA-N |
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| XLogP | 5.11 |
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| TPSA | 77.82 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 444.56 |
| LogP ≤ 5 | 5.11 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-2-(4-ethylphenyl)imino-5-[[2-[4-(hydroxymethyl)anilino]-4-pyridinyl]methylidene]-3-methyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-(4-ethylphenyl)imino-5-[[2-[4-(hydroxymethyl)anilino]-4-pyridinyl]methylidene]-3-methyl-1,3-thiazolidin-4-one (CID 134153592) is (5Z)-2-(4-ethylphenyl)imino-5-[[2-[4-(hydroxymethyl)anilino]-4-pyridinyl]methylidene]-3-methyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-(4-ethylphenyl)imino-5-[[2-[4-(hydroxymethyl)anilino]-4-pyridinyl]methylidene]-3-methyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-(4-ethylphenyl)imino-5-[[2-[4-(hydroxymethyl)anilino]-4-pyridinyl]methylidene]-3-methyl-1,3-thiazolidin-4-one is CCc1ccc(/N=C2/S/C(=C\c3ccnc(Nc4ccc(CO)cc4)c3)C(=O)N2C)cc1.
What is the InChIKey of (5Z)-2-(4-ethylphenyl)imino-5-[[2-[4-(hydroxymethyl)anilino]-4-pyridinyl]methylidene]-3-methyl-1,3-thiazolidin-4-one?
The InChIKey is QXSPNZFXJSJVLX-NAZNCCOQSA-N. The full InChI is InChI=1S/C25H24N4O2S/c1-3-17-4-8-21(9-5-17)28-25-29(2)24(31)22(32-25)14-19-12-13-26-23(15-19)27-20-10-6-18(16-30)7-11-20/h4-15,30H,3,16H2,1-2H3,(H,26,27)/b22-14-,28-25+.
What are the key properties of (5Z)-2-(4-ethylphenyl)imino-5-[[2-[4-(hydroxymethyl)anilino]-4-pyridinyl]methylidene]-3-methyl-1,3-thiazolidin-4-one?
(5Z)-2-(4-ethylphenyl)imino-5-[[2-[4-(hydroxymethyl)anilino]-4-pyridinyl]methylidene]-3-methyl-1,3-thiazolidin-4-one has a molecular weight of 444.56 g/mol, XLogP of 5.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-(4-ethylphenyl)imino-5-[[2-[4-(hydroxymethyl)anilino]-4-pyridinyl]methylidene]-3-methyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 134153592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).