About (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminoacetic acid
(2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminoacetic acid (PubChem CID 10529179) has the molecular formula C28H32N2O4S
and a molecular weight of 492.64 g/mol. Its IUPAC name is (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminoacetic acid.
Molecular Properties
| Compound Name | (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminoacetic acid |
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| PubChem CID | 10529179 |
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| Molecular Formula | C28H32N2O4S |
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| Molecular Weight | 492.64 g/mol |
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| Exact Mass | 492.21 |
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| IUPAC Name | (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminoacetic acid |
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| SMILES | CC(C)c1ccc(-c2csc(COc3ccc(C(O/N=C/C(=O)O)C4CCCCC4)cc3)n2)cc1 |
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| InChI | InChI=1S/C28H32N2O4S/c1-19(2)20-8-10-21(11-9-20)25-18-35-26(30-25)17-33-24-14-12-23(13-15-24)28(34-29-16-27(31)32)22-6-4-3-5-7-22/h8-16,18-19,22,28H,3-7,17H2,1-2H3,(H,31,32)/b29-16+ |
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| InChIKey | UTFRKCHZGFOPGF-MUFRIFMGSA-N |
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| XLogP | 7.22 |
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| TPSA | 81.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 492.64 |
| LogP ≤ 5 | 7.22 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
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 (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminoacetic acid?
The IUPAC name of (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminoacetic acid (CID 10529179) is (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminoacetic acid.
What is the SMILES notation for (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminoacetic acid?
The canonical SMILES for (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminoacetic acid is CC(C)c1ccc(-c2csc(COc3ccc(C(O/N=C/C(=O)O)C4CCCCC4)cc3)n2)cc1.
What is the InChIKey of (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminoacetic acid?
The InChIKey is UTFRKCHZGFOPGF-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H32N2O4S/c1-19(2)20-8-10-21(11-9-20)25-18-35-26(30-25)17-33-24-14-12-23(13-15-24)28(34-29-16-27(31)32)22-6-4-3-5-7-22/h8-16,18-19,22,28H,3-7,17H2,1-2H3,(H,31,32)/b29-16+.
What are the key properties of (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminoacetic acid?
(2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminoacetic acid has a molecular weight of 492.64 g/mol, XLogP of 7.22, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[cyclohexyl-[4-[[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]methoxy]phenyl]methoxy]iminoacetic acid is sourced from PubChem (CID 10529179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).