About (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one (PubChem CID 6023798) has the molecular formula C30H21N3O2S
and a molecular weight of 487.58 g/mol. Its IUPAC name is (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one.
Molecular Properties
| Compound Name | (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one |
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| PubChem CID | 6023798 |
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| Molecular Formula | C30H21N3O2S |
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| Molecular Weight | 487.58 g/mol |
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| Exact Mass | 487.14 |
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| IUPAC Name | (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one |
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| SMILES | Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C(=O)c2ccccc2)c2nc3ccccc3s2)o1 |
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| InChI | InChI=1S/C30H21N3O2S/c1-20-16-17-26(35-20)28-22(19-33(32-28)23-12-6-3-7-13-23)18-24(29(34)21-10-4-2-5-11-21)30-31-25-14-8-9-15-27(25)36-30/h2-19H,1H3/b24-18- |
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| InChIKey | GQIKXLYKGRWQLI-MOHJPFBDSA-N |
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| XLogP | 7.47 |
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| TPSA | 60.92 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 487.58 |
| LogP ≤ 5 | 7.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one (CID 6023798) is (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one is Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C(/C(=O)c2ccccc2)c2nc3ccccc3s2)o1.
What is the InChIKey of (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one?
The InChIKey is GQIKXLYKGRWQLI-MOHJPFBDSA-N. The full InChI is InChI=1S/C30H21N3O2S/c1-20-16-17-26(35-20)28-22(19-33(32-28)23-12-6-3-7-13-23)18-24(29(34)21-10-4-2-5-11-21)30-31-25-14-8-9-15-27(25)36-30/h2-19H,1H3/b24-18-.
What are the key properties of (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one?
(Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one has a molecular weight of 487.58 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzothiazol-2-yl)-3-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 6023798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).