Chemical ID: 7975685

COc1ccc(cc1OCCc2ccccc2)c3nc(cs3)CC(=O)O
Chemical ID:
7975685
Name [?]:
2-[2-(4-methoxy-3-phenethyloxy-phenyl)thiazol-4-yl]acetic acid
SMILES [?]:
COc1ccc(cc1OCCc2ccccc2)c3nc(cs3)CC(=O)O
InChi [?]:
InChI=1/C20H19NO4S/c1-24-17-8-7-15(20-21-16(13-26-20)12-19(22)23)11-18(17)25-10-9-14-5-3-2-4-6-14/h2-8,11,13H,9-10,12H2,1H3,(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,15,14,16,13,17,5,4,11,10,7,23,21,12,6,20,3,8,24,18,19,25,26,2,9,22/E:(3,4)(5,6)(22,23)/rA:26nCOCCCCCCOCCCCCCCCCNCCSCCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s6;d18;s19;d20;s18s21;s20;s23;d24;s24;/rC:-.0173,1.4248,.0099;.0021,-.0041,.002;.6688,-.3941,1.1207;1.1642,.5586,1.9987;1.8409,.1678,3.1353;2.0285,-1.189,3.404;1.5301,-2.1479,2.5207;.848,-1.7498,1.3857;.3611,-2.6816,.523;.7097,-3.9606,1.0565;.1884,-5.0596,.1285;.5561,-6.4084,.6911;1.7572,-6.9981,.3438;2.0944,-8.2353,.8599;1.2308,-8.8827,1.7236;.0302,-8.2926,2.0716;-.3052,-7.0534,1.5589;2.754,-1.6094,4.6214;3.2942,-.8668,5.5777;3.9085,-1.4146,6.6005;3.9986,-2.7676,6.6912;3.1324,-3.2566,5.2049;4.5134,-.5444,7.6719;5.4669,.4381,7.0422;5.6378,.4323,5.8461;6.1264,1.3197,7.8102;

Chemical Details

Atom Count
Formula:C20H19NO4S
All Atoms:45
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:8.89308
Area:601.637
Solvation:-6.14784
Coulombic:-46.5179
Bond Count [?]
All:47
Single:38
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:369.435
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.31
LogP (Chemaxon):3.98

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Experimental Annotations

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Descriptor Annotations

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