Comment: Please note that this compound appears in the publication and on PubChem with IUPAC name 3-benzyl-4-(cyclopropyl-(4-(2,5-dichlorophenyl)thiazol-2-yl)amino)-4-oxobutanoic acid, which differs to the IUPAC name listed above.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors
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5
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Hydrogen bond donors
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1
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Rotatable bonds
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9
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Topological polar surface area
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98.74
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Molecular weight
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474.06
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XLogP
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5.15
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No. Lipinski's rules broken
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1
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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SMILES / InChI / InChIKey
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Canonical SMILES
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OC(=O)CC(C(=O)N(c1scc(n1)c1cc(Cl)ccc1Cl)C1CC1)Cc1ccccc1
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Isomeric SMILES
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OC(=O)CC(C(=O)N(c1scc(n1)c1cc(Cl)ccc1Cl)C1CC1)Cc1ccccc1
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InChI
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InChI=1S/C23H20Cl2N2O3S/c24-16-6-9-19(25)18(12-16)20-13-31-23(26-20)27(17-7-8-17)22(30)15(11-21(28)29)10-14-4-2-1-3-5-14/h1-6,9,12-13,15,17H,7-8,10-11H2,(H,28,29)
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InChI Key
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LCRQPJWEPVZEBE-UHFFFAOYSA-N
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Generated using the Chemistry Development Kit (CDK) (Willighagen EL et al. Journal of Cheminformatics vol. 9:33. 2017, doi:10.1186/s13321-017-0220-4; https://cdk.github.io/)
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