About 2-[2-[(E)-[[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid
2-[2-[(E)-[[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (PubChem CID 6880169) has the molecular formula C26H22N4O6S
and a molecular weight of 518.55 g/mol. Its IUPAC name is 2-[2-[(E)-[[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
Molecular Properties
| Compound Name | 2-[2-[(E)-[[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid |
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| PubChem CID | 6880169 |
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| Molecular Formula | C26H22N4O6S |
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| Molecular Weight | 518.55 g/mol |
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| Exact Mass | 518.13 |
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| IUPAC Name | 2-[2-[(E)-[[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid |
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| SMILES | COc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)nc3ccccc3c2=O)cc1 |
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| InChI | InChI=1S/C26H22N4O6S/c1-35-19-12-10-18(11-13-19)30-25(34)20-7-3-4-8-21(20)28-26(30)37-16-23(31)29-27-14-17-6-2-5-9-22(17)36-15-24(32)33/h2-14H,15-16H2,1H3,(H,29,31)(H,32,33)/b27-14+ |
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| InChIKey | MHWYKDJSJSDZJP-MZJWZYIUSA-N |
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| XLogP | 3.10 |
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| TPSA | 132.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 518.55 |
| LogP ≤ 5 | 3.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-[(E)-[[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-[(E)-[[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid (CID 6880169) is 2-[2-[(E)-[[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-[(E)-[[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-[(E)-[[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is COc1ccc(-n2c(SCC(=O)N/N=C/c3ccccc3OCC(=O)O)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[2-[(E)-[[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
The InChIKey is MHWYKDJSJSDZJP-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H22N4O6S/c1-35-19-12-10-18(11-13-19)30-25(34)20-7-3-4-8-21(20)28-26(30)37-16-23(31)29-27-14-17-6-2-5-9-22(17)36-15-24(32)33/h2-14H,15-16H2,1H3,(H,29,31)(H,32,33)/b27-14+.
What are the key properties of 2-[2-[(E)-[[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid?
2-[2-[(E)-[[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid has a molecular weight of 518.55 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-[[2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]hydrazinylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 6880169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).