Chemical ID: 5492442

COc1c(cc(cc1Br)Br)C=CC(=O)Nc2nccs2
Chemical ID:
5492442
Name [?]:
3-(3,5-dibromo-2-methoxy-phenyl)-N-thiazol-2-yl-prop-2-enamide
SMILES [?]:
COc1c(cc(cc1Br)Br)C=CC(=O)Nc2nccs2
InChi [?]:
InChI=1/C13H10Br2N2O2S/c1-19-12-8(6-9(14)7-10(12)15)2-3-11(18)17-13-16-4-5-20-13/h2-7H,1H3,(H,16,17,18)
InChi Info:
AuxInfo=1/1/N:1,11,12,18,19,5,7,4,6,8,13,3,16,10,9,17,15,14,2,20/rA:20nCOCCCCCCBrBrCCCONCNCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s4;w11;s12;d13;s13;s15;d16;s17;d18;s16s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H10Br2N2O2S
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:8.44368
Area:485.232
Solvation:-3.68712
Coulombic:-33.5956
Bond Count [?]
All:21
Single:14
Double:7
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:418.105
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.35
LogP (Chemaxon):4.28

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