About 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid
2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (PubChem CID 59983435) has the molecular formula C33H34N2O4S2
and a molecular weight of 586.78 g/mol. Its IUPAC name is 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
Molecular Properties
| Compound Name | 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid |
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| PubChem CID | 59983435 |
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| Molecular Formula | C33H34N2O4S2 |
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| Molecular Weight | 586.78 g/mol |
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| Exact Mass | 586.20 |
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| IUPAC Name | 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid |
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| SMILES | COc1ccc(-c2sc(-c3ccc(SC(C)(C)C(=O)O)cc3)nc2C(=O)Nc2ccc(C3CCCCC3)cc2)cc1 |
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| InChI | InChI=1S/C33H34N2O4S2/c1-33(2,32(37)38)41-27-19-13-24(14-20-27)31-35-28(29(40-31)23-11-17-26(39-3)18-12-23)30(36)34-25-15-9-22(10-16-25)21-7-5-4-6-8-21/h9-21H,4-8H2,1-3H3,(H,34,36)(H,37,38) |
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| InChIKey | BDWKPJQLMKTMKY-UHFFFAOYSA-N |
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| XLogP | 8.74 |
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| TPSA | 88.52 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 | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.78 |
| LogP ≤ 5 | 8.74 |
| 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-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The IUPAC name of 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid (CID 59983435) is 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is COc1ccc(-c2sc(-c3ccc(SC(C)(C)C(=O)O)cc3)nc2C(=O)Nc2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
The InChIKey is BDWKPJQLMKTMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O4S2/c1-33(2,32(37)38)41-27-19-13-24(14-20-27)31-35-28(29(40-31)23-11-17-26(39-3)18-12-23)30(36)34-25-15-9-22(10-16-25)21-7-5-4-6-8-21/h9-21H,4-8H2,1-3H3,(H,34,36)(H,37,38).
What are the key properties of 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid?
2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid has a molecular weight of 586.78 g/mol, XLogP of 8.74, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(4-cyclohexylphenyl)carbamoyl]-5-(4-methoxyphenyl)-1,3-thiazol-2-yl]phenyl]sulfanyl-2-methylpropanoic acid is sourced from PubChem (CID 59983435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).