About N'-[(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide
N'-[(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide (PubChem CID 24532222) has the molecular formula C22H16FN5O3S
and a molecular weight of 449.47 g/mol. Its IUPAC name is N'-[(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide.
Molecular Properties
| Compound Name | N'-[(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide |
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| PubChem CID | 24532222 |
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| Molecular Formula | C22H16FN5O3S |
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| Molecular Weight | 449.47 g/mol |
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| Exact Mass | 449.10 |
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| IUPAC Name | N'-[(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide |
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| SMILES | Cn1nc(C(=O)NNC(=O)/C=C/c2csc(-c3ccc(F)cc3)n2)c2ccccc2c1=O |
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| InChI | InChI=1S/C22H16FN5O3S/c1-28-22(31)17-5-3-2-4-16(17)19(27-28)20(30)26-25-18(29)11-10-15-12-32-21(24-15)13-6-8-14(23)9-7-13/h2-12H,1H3,(H,25,29)(H,26,30)/b11-10+ |
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| InChIKey | QCYNHUPFPPDKBE-ZHACJKMWSA-N |
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| XLogP | 2.67 |
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| TPSA | 105.98 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 32 |
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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 | 449.47 |
| LogP ≤ 5 | 2.67 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_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 N'-[(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
The IUPAC name of N'-[(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide (CID 24532222) is N'-[(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide.
What is the SMILES notation for N'-[(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
The canonical SMILES for N'-[(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide is Cn1nc(C(=O)NNC(=O)/C=C/c2csc(-c3ccc(F)cc3)n2)c2ccccc2c1=O.
What is the InChIKey of N'-[(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
The InChIKey is QCYNHUPFPPDKBE-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H16FN5O3S/c1-28-22(31)17-5-3-2-4-16(17)19(27-28)20(30)26-25-18(29)11-10-15-12-32-21(24-15)13-6-8-14(23)9-7-13/h2-12H,1H3,(H,25,29)(H,26,30)/b11-10+.
What are the key properties of N'-[(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide?
N'-[(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide has a molecular weight of 449.47 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]prop-2-enoyl]-3-methyl-4-oxophthalazine-1-carbohydrazide is sourced from PubChem (CID 24532222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).