Chemical ID: 6882333

COc1ccc(cc1Br)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)Br
Chemical ID:
6882333
Name [?]:
3-(3-bromo-4-methoxy-phenyl)-N-[4-(4-bromophenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
COc1ccc(cc1Br)C=CC(=O)Nc2nc(cs2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C19H14Br2N2O2S/c1-25-17-8-2-12(10-15(17)21)3-9-18(24)23-19-22-16(11-26-19)13-4-6-14(20)7-5-13/h2-11H,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,5,10,21,25,22,24,4,11,7,18,6,20,23,8,17,3,12,15,26,9,16,14,13,2,19/E:(4,5)(6,7)/rA:26nCOCCCCCCBrCCCONCNCCSCCCCCCBr/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;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H14Br2N2O2S
All Atoms:40
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.9932
Area:598.934
Solvation:-3.98011
Coulombic:-35.7087
Bond Count [?]
All:28
Single:18
Double:10
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:494.201
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.61
LogP (Chemaxon):6.37

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