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Chemical ID: 4153970
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
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Experimental Annotations
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Descriptor Annotations
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