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Chemical ID: 6783754
Chemical ID:
6783754
Name [?]:
2-[4-(4-ethylphenyl)-2-(2-methoxyphenyl)-thiazol-5-yl]acetate
SMILES [?]:
CCc1ccc(cc1)c2c(sc(n2)c3ccccc3OC)CC(=O)[O-]
InChi [?]:
InChI=1/C20H19NO3S/c1-3-13-8-10-14(11-9-13)19-17(12-18(22)23)25-20(21-19)15-6-4-5-7-16(15)24-2/h4-11H,3,12H2,1-2H3,(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,21,2,16,17,15,18,4,8,5,7,22,3,6,14,19,10,23,9,12,13,24,25,20,11/E:(8,9)(10,11)(22,23)/rA:25nCCCCCCCCCCSCNCCCCCCOCCCOO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;d15;s16;d17;d14s18;s19;s20;s10;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18NO3S- |
All Atoms: | 43 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -31.2913 |
Area: | 554.222 |
Solvation: | -45.1468 |
Coulombic: | -14.6679 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 352.428 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 3.78 |
LogP (Chemaxon): | 4.76 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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