About methyl 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoate
methyl 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoate (PubChem CID 59758832) has the molecular formula C27H30FNO5S2
and a molecular weight of 531.67 g/mol. Its IUPAC name is methyl 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoate.
Molecular Properties
| Compound Name | methyl 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoate |
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| PubChem CID | 59758832 |
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| Molecular Formula | C27H30FNO5S2 |
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| Molecular Weight | 531.67 g/mol |
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| Exact Mass | 531.15 |
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| IUPAC Name | methyl 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoate |
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| SMILES | COC(=O)c1cc(-c2ccc(F)cc2)ccc1OCCc1csc(SC(C)(C)C(=O)OC(C)(C)C)n1 |
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| InChI | InChI=1S/C27H30FNO5S2/c1-26(2,3)34-24(31)27(4,5)36-25-29-20(16-35-25)13-14-33-22-12-9-18(15-21(22)23(30)32-6)17-7-10-19(28)11-8-17/h7-12,15-16H,13-14H2,1-6H3 |
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| InChIKey | NDVBTCPFKJXVLF-UHFFFAOYSA-N |
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| XLogP | 6.57 |
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| TPSA | 74.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 531.67 |
| LogP ≤ 5 | 6.57 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze methyl 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoate with MolForge
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Frequently Asked Questions
What is the IUPAC name of methyl 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoate?
The IUPAC name of methyl 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoate (CID 59758832) is methyl 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoate.
What is the SMILES notation for methyl 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoate?
The canonical SMILES for methyl 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoate is COC(=O)c1cc(-c2ccc(F)cc2)ccc1OCCc1csc(SC(C)(C)C(=O)OC(C)(C)C)n1.
What is the InChIKey of methyl 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoate?
The InChIKey is NDVBTCPFKJXVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO5S2/c1-26(2,3)34-24(31)27(4,5)36-25-29-20(16-35-25)13-14-33-22-12-9-18(15-21(22)23(30)32-6)17-7-10-19(28)11-8-17/h7-12,15-16H,13-14H2,1-6H3.
What are the key properties of methyl 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoate?
methyl 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoate has a molecular weight of 531.67 g/mol, XLogP of 6.57, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-fluorophenyl)-2-[2-[2-[2-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfanyl-1,3-thiazol-4-yl]ethoxy]benzoate is sourced from PubChem (CID 59758832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).