About (5Z)-3-(4-methylphenyl)-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one
(5Z)-3-(4-methylphenyl)-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (PubChem CID 18807082) has the molecular formula C24H16N2O2S2
and a molecular weight of 428.54 g/mol. Its IUPAC name is (5Z)-3-(4-methylphenyl)-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.
Molecular Properties
| Compound Name | (5Z)-3-(4-methylphenyl)-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one |
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| PubChem CID | 18807082 |
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| Molecular Formula | C24H16N2O2S2 |
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| Molecular Weight | 428.54 g/mol |
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| Exact Mass | 428.07 |
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| IUPAC Name | (5Z)-3-(4-methylphenyl)-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one |
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| SMILES | Cc1ccc(N2C(=O)S/C(=C\c3ccc4noc(-c5ccccc5)c4c3)C2=S)cc1 |
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| InChI | InChI=1S/C24H16N2O2S2/c1-15-7-10-18(11-8-15)26-23(29)21(30-24(26)27)14-16-9-12-20-19(13-16)22(28-25-20)17-5-3-2-4-6-17/h2-14H,1H3/b21-14- |
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| InChIKey | REDOCMPMDJVYPJ-STZFKDTASA-N |
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| XLogP | 6.84 |
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| TPSA | 46.34 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 428.54 |
| LogP ≤ 5 | 6.84 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'ene_rhod_E(8)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-3-(4-methylphenyl)-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The IUPAC name of (5Z)-3-(4-methylphenyl)-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one (CID 18807082) is (5Z)-3-(4-methylphenyl)-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one.
What is the SMILES notation for (5Z)-3-(4-methylphenyl)-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The canonical SMILES for (5Z)-3-(4-methylphenyl)-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is Cc1ccc(N2C(=O)S/C(=C\c3ccc4noc(-c5ccccc5)c4c3)C2=S)cc1.
What is the InChIKey of (5Z)-3-(4-methylphenyl)-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
The InChIKey is REDOCMPMDJVYPJ-STZFKDTASA-N. The full InChI is InChI=1S/C24H16N2O2S2/c1-15-7-10-18(11-8-15)26-23(29)21(30-24(26)27)14-16-9-12-20-19(13-16)22(28-25-20)17-5-3-2-4-6-17/h2-14H,1H3/b21-14-.
What are the key properties of (5Z)-3-(4-methylphenyl)-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one?
(5Z)-3-(4-methylphenyl)-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one has a molecular weight of 428.54 g/mol, XLogP of 6.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(4-methylphenyl)-5-[(3-phenyl-2,1-benzoxazol-5-yl)methylidene]-4-sulfanylidene-1,3-thiazolidin-2-one is sourced from PubChem (CID 18807082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).