Chemical ID: 4162914

CCOc1ccc(cc1)C=C(C#N)C(=O)Nc2nc(c(s2)C)c3cccc(c3)Cl
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

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Descriptor Annotations

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