Chemical ID: 5770118

Cc1ccccc1Nc2nc(cs2)c3ccc(cc3)NC(=O)CCC(=O)O
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

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