About 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one
5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one (PubChem CID 3823002) has the molecular formula C23H18N4OS2
and a molecular weight of 430.56 g/mol. Its IUPAC name is 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one.
Molecular Properties
| Compound Name | 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one |
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| PubChem CID | 3823002 |
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| Molecular Formula | C23H18N4OS2 |
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| Molecular Weight | 430.56 g/mol |
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| Exact Mass | 430.09 |
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| IUPAC Name | 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one |
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| SMILES | C=CCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N/c1cccc2ncccc12 |
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| InChI | InChI=1S/C23H18N4OS2/c1-3-14-27-21(28)20(22-26(2)18-11-4-5-12-19(18)29-22)30-23(27)25-17-10-6-9-16-15(17)8-7-13-24-16/h3-13H,1,14H2,2H3/b22-20?,25-23+ |
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| InChIKey | XHBNXJZTCBXPRU-XXUSLJSDSA-N |
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| XLogP | 5.39 |
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| TPSA | 48.80 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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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 | 430.56 |
| LogP ≤ 5 | 5.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?
The IUPAC name of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one (CID 3823002) is 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?
The canonical SMILES for 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one is C=CCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N/c1cccc2ncccc12.
What is the InChIKey of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?
The InChIKey is XHBNXJZTCBXPRU-XXUSLJSDSA-N. The full InChI is InChI=1S/C23H18N4OS2/c1-3-14-27-21(28)20(22-26(2)18-11-4-5-12-19(18)29-22)30-23(27)25-17-10-6-9-16-15(17)8-7-13-24-16/h3-13H,1,14H2,2H3/b22-20?,25-23+.
What are the key properties of 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one?
5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one has a molecular weight of 430.56 g/mol, XLogP of 5.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-quinolin-5-ylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3823002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).