General Information of the Compound
| Compound ID |
CP0338166
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| Compound Name |
3-[4-(5-Benzylidene-4-oxo-2-thioxo-thiazolidin-3-yl)-butyrylamino]-benzoic acid
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| Structure |
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| Formula |
C21H18N2O4S2
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| Molecular Weight |
426.519
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| Canonical SMILES |
OC(=O)c1cccc(NC(=O)CCCN2C(=S)S\C(=C\c3ccccc3)C2=O)c1
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| InChI |
InChI=1S/C21H18N2O4S2/c24-18(22-16-9-4-8-15(13-16)20(26)27)10-5-11-23-19(25)17(29-21(23)28)12-14-6-2-1-3-7-14/h1-4,6-9,12-13H,5,10-11H2,(H,22,24)(H,26,27)/b17-12+
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| InChIKey |
JTZGYFSJKDLGJM-SFQUDFHCSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound