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Chemical ID: 7295927
Chemical ID:
7295927
Name [?]:
2-(4-cyanophenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-thiazol-2-yl]-acetamide
SMILES [?]:
CCOc1ccc(cc1)c2c(sc(n2)NC(=O)COc3ccc(cc3)C#N)C
InChi [?]:
InChI=1/C21H19N3O3S/c1-3-26-17-10-6-16(7-11-17)20-14(2)28-21(24-20)23-19(25)13-27-18-8-4-15(12-22)5-9-18/h4-11H,3,13H2,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,28,2,22,24,6,8,21,25,5,9,26,18,11,23,7,4,20,16,10,13,27,15,14,17,3,19,12/E:(4,5)(6,7)(8,9)(10,11)/rA:28nCCOCCCCCCCCSCNNCOCOCCCCCCCNC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s11;s12;s10d13;s13;s15;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;s23;t26;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N3O3S |
All Atoms: | 47 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.8125 |
Area: | 641.648 |
Solvation: | -6.2287 |
Coulombic: | -44.4381 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 393.46 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.42 |
LogP (Chemaxon): | 4.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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