Chemical ID: 6851704

COc1ccc(cc1Br)C=CC(=O)Nc2nc(cs2)c3ccccc3Cl
Chemical ID:
6851704
Name [?]:
3-(3-bromo-4-methoxy-phenyl)-N-[4-(2-chlorophenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
COc1ccc(cc1Br)C=CC(=O)Nc2nc(cs2)c3ccccc3Cl
InChi [?]:
InChI=1/C19H14BrClN2O2S/c1-25-17-8-6-12(10-14(17)20)7-9-18(24)23-19-22-16(11-26-19)13-4-2-3-5-15(13)21/h2-11H,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,22,23,21,24,5,10,4,11,7,18,6,20,8,25,17,3,12,15,9,26,16,14,13,2,19/rA:26nCOCCCCCCBrCCCONCNCCSCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;w10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H14BrClN2O2S
All Atoms:40
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.4682
Area:582.747
Solvation:-4.10051
Coulombic:-35.8502
Bond Count [?]
All:28
Single:18
Double:10
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:449.749
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.44
LogP (Chemaxon):6.09

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