Chemical ID: 4147629

COc1ccc(cc1)C=C(C#N)C(=O)Nc2nc(cs2)c3ccccc3
Chemical ID:
4147629
Name [?]:
2-cyano-3-(4-methoxyphenyl)-N-(4-phenylthiazol-2-yl)-prop-2-enamide
SMILES [?]:
COc1ccc(cc1)C=C(C#N)C(=O)Nc2nc(cs2)c3ccccc3
InChi [?]:
InChI=1/C20H15N3O2S/c1-25-17-9-7-14(8-10-17)11-16(12-21)19(24)23-20-22-18(13-26-20)15-5-3-2-4-6-15/h2-11,13H,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,22,26,5,7,4,8,9,11,19,6,21,10,3,18,13,16,12,17,15,14,2,20/E:(3,4)(5,6)(7,8)(9,10)/rA:26nCOCCCCCCCCCNCONCNCCSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;t11;s10;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H15N3O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.6761
Area:586.608
Solvation:-3.98907
Coulombic:-39.4778
Bond Count [?]
All:28
Single:17
Double:10
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:361.418
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.67
LogP (Chemaxon):4.63

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