Chemical ID: 7336969

COc1ccc(cc1OC)c2csc(n2)NC(=O)CCOc3cccc(c3)Br
Chemical ID:
7336969
Name [?]:
3-(3-bromophenoxy)-N-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-propanamide
SMILES [?]:
COc1ccc(cc1OC)c2csc(n2)NC(=O)CCOc3cccc(c3)Br
InChi [?]:
InChI=1/C20H19BrN2O4S/c1-25-17-7-6-13(10-18(17)26-2)16-12-28-20(22-16)23-19(24)8-9-27-15-5-3-4-14(21)11-15/h3-7,10-12H,8-9H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,10,24,25,23,5,4,19,20,7,27,12,6,26,22,11,3,8,17,14,28,15,16,18,2,9,21,13/rA:28nCOCCCCCCOCCCSCNNCOCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s11d14;s14;s16;d17;s17;s19;s20;s21;s22;d23;s24;d25;d22s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19BrN2O4S
All Atoms:47
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.55114
Area:649.491
Solvation:-6.68613
Coulombic:-47.6829
Bond Count [?]
All:30
Single:21
Double:9
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:463.346
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.03
LogP (Chemaxon):4.69

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