About 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-2-fluoro-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline
4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-2-fluoro-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline (PubChem CID 156804536) has the molecular formula C22H19Cl2FN4O2S
and a molecular weight of 493.39 g/mol. Its IUPAC name is 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-2-fluoro-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline.
Molecular Properties
| Compound Name | 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-2-fluoro-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline |
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| PubChem CID | 156804536 |
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| Molecular Formula | C22H19Cl2FN4O2S |
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| Molecular Weight | 493.39 g/mol |
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| Exact Mass | 492.06 |
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| IUPAC Name | 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-2-fluoro-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline |
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| SMILES | [H]/N=C(C(\F)=C\c1ccc(S(C)=O)nc1)/c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N |
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| InChI | InChI=1S/C22H19Cl2FN4O2S/c1-12(21-16(23)10-28-11-17(21)24)31-14-4-5-19(26)15(8-14)22(27)18(25)7-13-3-6-20(29-9-13)32(2)30/h3-12,27H,26H2,1-2H3/b18-7-,27-22- |
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| InChIKey | MDIRJUZESNVHQV-LSUDJEGUSA-N |
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| XLogP | 5.62 |
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| TPSA | 101.95 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 493.39 |
| LogP ≤ 5 | 5.62 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-2-fluoro-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline?
The IUPAC name of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-2-fluoro-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline (CID 156804536) is 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-2-fluoro-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline.
What is the SMILES notation for 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-2-fluoro-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline?
The canonical SMILES for 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-2-fluoro-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline is [H]/N=C(C(\F)=C\c1ccc(S(C)=O)nc1)/c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-2-fluoro-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline?
The InChIKey is MDIRJUZESNVHQV-LSUDJEGUSA-N. The full InChI is InChI=1S/C22H19Cl2FN4O2S/c1-12(21-16(23)10-28-11-17(21)24)31-14-4-5-19(26)15(8-14)22(27)18(25)7-13-3-6-20(29-9-13)32(2)30/h3-12,27H,26H2,1-2H3/b18-7-,27-22-.
What are the key properties of 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-2-fluoro-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline?
4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-2-fluoro-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline has a molecular weight of 493.39 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(3,5-dichloro-4-pyridinyl)ethoxy]-2-[(Z)-2-fluoro-3-(6-methylsulfinyl-3-pyridinyl)prop-2-enimidoyl]aniline is sourced from PubChem (CID 156804536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).