About (2E)-2-[(2Z)-3-ethyl-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole-5-carbonitrile
(2E)-2-[(2Z)-3-ethyl-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole-5-carbonitrile (PubChem CID 90385431) has the molecular formula C20H16N4OS2
and a molecular weight of 392.51 g/mol. Its IUPAC name is (2E)-2-[(2Z)-3-ethyl-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole-5-carbonitrile.
Molecular Properties
| Compound Name | (2E)-2-[(2Z)-3-ethyl-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole-5-carbonitrile |
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| PubChem CID | 90385431 |
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| Molecular Formula | C20H16N4OS2 |
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| Molecular Weight | 392.51 g/mol |
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| Exact Mass | 392.08 |
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| IUPAC Name | (2E)-2-[(2Z)-3-ethyl-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole-5-carbonitrile |
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| SMILES | CCn1c(=O)/c(=C2\Sc3ccc(C#N)cc3N2C)s/c1=C\c1ccccn1 |
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| InChI | InChI=1S/C20H16N4OS2/c1-3-24-17(11-14-6-4-5-9-22-14)27-18(19(24)25)20-23(2)15-10-13(12-21)7-8-16(15)26-20/h4-11H,3H2,1-2H3/b17-11-,20-18+ |
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| InChIKey | MIFHCMQRSODOGI-LRNOFODQSA-N |
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| XLogP | 2.33 |
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| TPSA | 61.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 27 |
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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 | 392.51 |
| LogP ≤ 5 | 2.33 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (2E)-2-[(2Z)-3-ethyl-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole-5-carbonitrile with MolForge
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Frequently Asked Questions
What is the IUPAC name of (2E)-2-[(2Z)-3-ethyl-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole-5-carbonitrile?
The IUPAC name of (2E)-2-[(2Z)-3-ethyl-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole-5-carbonitrile (CID 90385431) is (2E)-2-[(2Z)-3-ethyl-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole-5-carbonitrile.
What is the SMILES notation for (2E)-2-[(2Z)-3-ethyl-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole-5-carbonitrile?
The canonical SMILES for (2E)-2-[(2Z)-3-ethyl-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole-5-carbonitrile is CCn1c(=O)/c(=C2\Sc3ccc(C#N)cc3N2C)s/c1=C\c1ccccn1.
What is the InChIKey of (2E)-2-[(2Z)-3-ethyl-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole-5-carbonitrile?
The InChIKey is MIFHCMQRSODOGI-LRNOFODQSA-N. The full InChI is InChI=1S/C20H16N4OS2/c1-3-24-17(11-14-6-4-5-9-22-14)27-18(19(24)25)20-23(2)15-10-13(12-21)7-8-16(15)26-20/h4-11H,3H2,1-2H3/b17-11-,20-18+.
What are the key properties of (2E)-2-[(2Z)-3-ethyl-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole-5-carbonitrile?
(2E)-2-[(2Z)-3-ethyl-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole-5-carbonitrile has a molecular weight of 392.51 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(2Z)-3-ethyl-4-oxo-2-(pyridin-2-ylmethylidene)-1,3-thiazolidin-5-ylidene]-3-methyl-1,3-benzothiazole-5-carbonitrile is sourced from PubChem (CID 90385431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).