Chemical ID: 4153970

Cc1cccc(c1)OCCCC(=O)Nc2nc(cs2)c3ccc(cc3)Br
Chemical ID:
4153970
Name [?]:
N-[4-(4-bromophenyl)thiazol-2-yl]-4-(3-methylphenoxy)-butanamide
SMILES [?]:
Cc1cccc(c1)OCCCC(=O)Nc2nc(cs2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C20H19BrN2O2S/c1-14-4-2-5-17(12-14)25-11-3-6-19(24)23-20-22-18(13-26-20)15-7-9-16(21)10-8-15/h2,4-5,7-10,12-13H,3,6,11H2,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,4,10,3,5,11,21,25,22,24,9,7,18,2,20,23,6,17,12,15,26,16,14,13,8,19/E:(7,8)(9,10)/rA:26nCCCCCCCOCCCCONCNCCSCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s9;s10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19BrN2O2S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:11.3353
Area:622.104
Solvation:-4.21725
Coulombic:-34.4826
Bond Count [?]
All:28
Single:19
Double:9
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:431.347
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.26
LogP (Chemaxon):5.91

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue