About 2-[4-[(Z)-[2-cyclopropylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
2-[4-[(Z)-[2-cyclopropylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone (PubChem CID 6041322) has the molecular formula C26H27FN4O4S
and a molecular weight of 510.59 g/mol. Its IUPAC name is 2-[4-[(Z)-[2-cyclopropylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone.
Molecular Properties
| Compound Name | 2-[4-[(Z)-[2-cyclopropylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone |
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| PubChem CID | 6041322 |
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| Molecular Formula | C26H27FN4O4S |
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| Molecular Weight | 510.59 g/mol |
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| Exact Mass | 510.17 |
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| IUPAC Name | 2-[4-[(Z)-[2-cyclopropylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone |
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| SMILES | COc1cc(/C=N\n2c(-c3ccc(F)cc3)cs/c2=N\C2CC2)ccc1OCC(=O)N1CCOCC1 |
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| InChI | InChI=1S/C26H27FN4O4S/c1-33-24-14-18(2-9-23(24)35-16-25(32)30-10-12-34-13-11-30)15-28-31-22(19-3-5-20(27)6-4-19)17-36-26(31)29-21-7-8-21/h2-6,9,14-15,17,21H,7-8,10-13,16H2,1H3/b28-15-,29-26- |
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| InChIKey | YFSYWXDAFJPJHC-GJPCELBWSA-N |
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| XLogP | 3.55 |
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| TPSA | 77.65 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 8 |
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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 | 510.59 |
| LogP ≤ 5 | 3.55 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[(Z)-[2-cyclopropylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?
The IUPAC name of 2-[4-[(Z)-[2-cyclopropylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone (CID 6041322) is 2-[4-[(Z)-[2-cyclopropylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone.
What is the SMILES notation for 2-[4-[(Z)-[2-cyclopropylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?
The canonical SMILES for 2-[4-[(Z)-[2-cyclopropylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone is COc1cc(/C=N\n2c(-c3ccc(F)cc3)cs/c2=N\C2CC2)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 2-[4-[(Z)-[2-cyclopropylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?
The InChIKey is YFSYWXDAFJPJHC-GJPCELBWSA-N. The full InChI is InChI=1S/C26H27FN4O4S/c1-33-24-14-18(2-9-23(24)35-16-25(32)30-10-12-34-13-11-30)15-28-31-22(19-3-5-20(27)6-4-19)17-36-26(31)29-21-7-8-21/h2-6,9,14-15,17,21H,7-8,10-13,16H2,1H3/b28-15-,29-26-.
What are the key properties of 2-[4-[(Z)-[2-cyclopropylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?
2-[4-[(Z)-[2-cyclopropylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone has a molecular weight of 510.59 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(Z)-[2-cyclopropylimino-4-(4-fluorophenyl)-1,3-thiazol-3-yl]iminomethyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 6041322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).