Chemical ID: 6851712

CC(C)c1ccc(cc1)C=C(C#N)C(=O)Nc2nc(cs2)c3cccc(c3)Br
Chemical ID:
6851712
Name [?]:
N-[4-(3-bromophenyl)thiazol-2-yl]-2-cyano-3-(4-isopropylphenyl)-prop-2-enamide
SMILES [?]:
CC(C)c1ccc(cc1)C=C(C#N)C(=O)Nc2nc(cs2)c3cccc(c3)Br
InChi [?]:
InChI=1/C22H18BrN3OS/c1-14(2)16-8-6-15(7-9-16)10-18(12-24)21(27)26-22-25-20(13-28-22)17-4-3-5-19(23)11-17/h3-11,13-14H,1-2H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,3,24,23,25,6,8,5,9,10,27,12,20,2,7,4,22,11,26,19,14,17,28,13,18,16,15,21/E:(1,2)(6,7)(8,9)/rA:28nCCCCCCCCCCCCNCONCNCCSCCCCCCBr/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;t12;s11;d14;s14;s16;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H18BrN3OS
All Atoms:46
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:13.6499
Area:645.822
Solvation:-2.49563
Coulombic:-33.5302
Bond Count [?]
All:30
Single:19
Double:10
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:452.368
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.95
LogP (Chemaxon):6.87

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