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Chemical ID: 4162914
Chemical ID:
4162914
Name [?]:
N-[4-(3-chlorophenyl)-5-methyl-thiazol-2-yl]-2-cyano-3-(4-ethoxyphenyl)-prop-2-enamide
SMILES [?]:
CCOc1ccc(cc1)C=C(C#N)C(=O)Nc2nc(c(s2)C)c3cccc(c3)Cl
InChi [?]:
InChI=1/C22H18ClN3O2S/c1-3-28-19-9-7-15(8-10-19)11-17(13-24)21(27)26-22-25-20(14(2)29-22)16-5-4-6-18(23)12-16/h4-12H,3H2,1-2H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,22,2,25,24,26,6,8,5,9,10,28,12,20,7,23,11,27,4,19,14,17,29,13,18,16,15,3,21/E:(7,8)(9,10)/rA:29nCCOCCCCCCCCCNCONCNCCSCCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;t12;s11;d14;s14;s16;d17;s18;d19;s17s20;s20;s19;s23;d24;s25;d26;d23s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18ClN3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.8826 |
Area: | 666.331 |
Solvation: | -3.77569 |
Coulombic: | -39.9463 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 423.916 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.56 |
LogP (Chemaxon): | 5.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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