About 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983477) has the molecular formula C24H25Cl2N3O4S
and a molecular weight of 522.45 g/mol. Its IUPAC name is 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid |
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| PubChem CID | 59983477 |
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| Molecular Formula | C24H25Cl2N3O4S |
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| Molecular Weight | 522.45 g/mol |
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| Exact Mass | 521.09 |
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| IUPAC Name | 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid |
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| SMILES | COCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(Cl)cc2Cl)c1C |
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| InChI | InChI=1S/C24H25Cl2N3O4S/c1-14-20(22(30)27-19-10-7-16(25)13-18(19)26)28-21(29(14)11-12-33-4)15-5-8-17(9-6-15)34-24(2,3)23(31)32/h5-10,13H,11-12H2,1-4H3,(H,27,30)(H,31,32) |
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| InChIKey | FMACGRQGOHTCBW-UHFFFAOYSA-N |
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| XLogP | 6.02 |
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| TPSA | 93.45 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 522.45 |
| LogP ≤ 5 | 6.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983477) is 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is COCCn1c(-c2ccc(SC(C)(C)C(=O)O)cc2)nc(C(=O)Nc2ccc(Cl)cc2Cl)c1C.
What is the InChIKey of 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is FMACGRQGOHTCBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25Cl2N3O4S/c1-14-20(22(30)27-19-10-7-16(25)13-18(19)26)28-21(29(14)11-12-33-4)15-5-8-17(9-6-15)34-24(2,3)23(31)32/h5-10,13H,11-12H2,1-4H3,(H,27,30)(H,31,32).
What are the key properties of 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 522.45 g/mol, XLogP of 6.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2,4-dichlorophenyl)carbamoyl]-1-(2-methoxyethyl)-5-methylimidazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).