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Chemical ID: 5770118
Chemical ID:
5770118
Name [?]:
4-[4-[2-(o-tolylamino)thiazol-4-yl]phenyl]amino-4-oxo-butanoic acid
SMILES [?]:
Cc1ccccc1Nc2nc(cs2)c3ccc(cc3)NC(=O)CCC(=O)O
InChi [?]:
InChI=1/C20H19N3O3S/c1-13-4-2-3-5-16(13)22-20-23-17(12-27-20)14-6-8-15(9-7-14)21-18(24)10-11-19(25)26/h2-9,12H,10-11H2,1H3,(H,21,24)(H,22,23)(H,25,26)
InChi Info:
AuxInfo=1/1/N:1,4,5,3,6,15,19,16,18,23,24,12,2,14,17,7,11,21,25,9,20,8,10,22,26,27,13/E:(6,7)(8,9)(25,26)/rA:27nCCCCCCCNCNCCSCCCCCCNCOCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s10;d11;s9s12;s11;s14;d15;s16;d17;d14s18;s17;s20;d21;s21;s23;s24;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19N3O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5419 |
Area: | 614.121 |
Solvation: | -3.81117 |
Coulombic: | -63.3909 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 381.449 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.92 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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