About (Z)-3-[5-chloro-1-(2-methylphenyl)sulfonylindol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one
(Z)-3-[5-chloro-1-(2-methylphenyl)sulfonylindol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (PubChem CID 59099717) has the molecular formula C19H14ClN5O4S
and a molecular weight of 443.87 g/mol. Its IUPAC name is (Z)-3-[5-chloro-1-(2-methylphenyl)sulfonylindol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
Molecular Properties
| Compound Name | (Z)-3-[5-chloro-1-(2-methylphenyl)sulfonylindol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one |
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| PubChem CID | 59099717 |
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| Molecular Formula | C19H14ClN5O4S |
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| Molecular Weight | 443.87 g/mol |
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| Exact Mass | 443.05 |
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| IUPAC Name | (Z)-3-[5-chloro-1-(2-methylphenyl)sulfonylindol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one |
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| SMILES | Cc1ccccc1S(=O)(=O)n1cc(/C(O)=C/C(=O)c2nn[nH]n2)c2cc(Cl)ccc21 |
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| InChI | InChI=1S/C19H14ClN5O4S/c1-11-4-2-3-5-18(11)30(28,29)25-10-14(13-8-12(20)6-7-15(13)25)16(26)9-17(27)19-21-23-24-22-19/h2-10,26H,1H3,(H,21,22,23,24)/b16-9- |
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| InChIKey | RQQGZFGXSAWKHH-SXGWCWSVSA-N |
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| XLogP | 3.14 |
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| TPSA | 130.83 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 30 |
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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 | 443.87 |
| LogP ≤ 5 | 3.14 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (Z)-3-[5-chloro-1-(2-methylphenyl)sulfonylindol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The IUPAC name of (Z)-3-[5-chloro-1-(2-methylphenyl)sulfonylindol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one (CID 59099717) is (Z)-3-[5-chloro-1-(2-methylphenyl)sulfonylindol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (Z)-3-[5-chloro-1-(2-methylphenyl)sulfonylindol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The canonical SMILES for (Z)-3-[5-chloro-1-(2-methylphenyl)sulfonylindol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is Cc1ccccc1S(=O)(=O)n1cc(/C(O)=C/C(=O)c2nn[nH]n2)c2cc(Cl)ccc21.
What is the InChIKey of (Z)-3-[5-chloro-1-(2-methylphenyl)sulfonylindol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
The InChIKey is RQQGZFGXSAWKHH-SXGWCWSVSA-N. The full InChI is InChI=1S/C19H14ClN5O4S/c1-11-4-2-3-5-18(11)30(28,29)25-10-14(13-8-12(20)6-7-15(13)25)16(26)9-17(27)19-21-23-24-22-19/h2-10,26H,1H3,(H,21,22,23,24)/b16-9-.
What are the key properties of (Z)-3-[5-chloro-1-(2-methylphenyl)sulfonylindol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one?
(Z)-3-[5-chloro-1-(2-methylphenyl)sulfonylindol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one has a molecular weight of 443.87 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-chloro-1-(2-methylphenyl)sulfonylindol-3-yl]-3-hydroxy-1-(2H-tetrazol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 59099717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).