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Chemical ID: 7975789
Chemical ID:
7975789
Name [?]:
2-(2-benzyloxy-3-methoxy-phenyl)-4-ethyl-thiazole-5-carboxylic acid
SMILES [?]:
CCc1c(sc(n1)c2cccc(c2OCc3ccccc3)OC)C(=O)O
InChi [?]:
InChI=1/C20H19NO4S/c1-3-15-18(20(22)23)26-19(21-15)14-10-7-11-16(24-2)17(14)25-12-13-8-5-4-6-9-13/h4-11H,3,12H2,1-2H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,23,2,19,18,20,10,17,21,9,11,15,16,8,3,12,13,4,6,24,7,25,26,22,14,5/E:(5,6)(8,9)(22,23)/rA:26nCCCCSCNCCCCCCOCCCCCCCOCCOO/rB:s1;s2;d3;s4;s5;s3d6;s6;s8;d9;s10;d11;d8s12;s13;s14;s15;s16;d17;s18;d19;d16s20;s12;s22;s4;d24;s24;/rC:-.0187,1.5258,.0104;.0021,-.0041,.002;.7074,-.4901,-1.2379;.0082,-.7275,-2.4156;1.3368,-1.2636,-3.484;2.6257,-1.129,-2.3281;1.9958,-.6969,-1.2433;4.0622,-1.4177,-2.5087;4.9509,-1.2515,-1.4434;6.2914,-1.5224,-1.6154;6.7646,-1.9591,-2.8414;5.8952,-2.1284,-3.9065;4.5393,-1.8645,-3.7459;3.6837,-2.0298,-4.7881;3.2154,-3.3785,-4.7282;2.2566,-3.6284,-5.8636;.9057,-3.3902,-5.6926;.0262,-3.6193,-6.7342;.4977,-4.0863,-7.9469;1.8487,-4.3236,-8.1182;2.7287,-4.0903,-7.078;6.3669,-2.5576,-5.1078;7.7754,-2.7442,-4.9556;-1.4193,-.5799,-2.7012;-2.1773,-.1965,-1.8304;-1.8948,-.8691,-3.9301;
Chemical Details
Atom Count
Formula: | C20H19NO4S |
All Atoms: | 45 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.10168 |
Area: | 550.662 |
Solvation: | -4.66487 |
Coulombic: | -50.3605 |
Bond Count [?]
All: | 47 |
Single: | 38 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 369.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.41 |
LogP (Chemaxon): | 4.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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