ChemDB: Chemical Search
Download
Chemical ID: 4153783
Chemical ID:
4153783
Name [?]:
N-[4-(4-bromophenyl)thiazol-2-yl]-4-(4-ethylphenoxy)-butanamide
SMILES [?]:
CCc1ccc(cc1)OCCCC(=O)Nc2nc(cs2)c3ccc(cc3)Br
InChi [?]:
InChI=1/C21H21BrN2O2S/c1-2-15-5-11-18(12-6-15)26-13-3-4-20(25)24-21-23-19(14-27-21)16-7-9-17(22)10-8-16/h5-12,14H,2-4,13H2,1H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,11,12,4,8,22,26,23,25,5,7,10,19,3,21,24,6,18,13,16,27,17,15,14,9,20/E:(5,6)(7,8)(9,10)(11,12)/rA:27nCCCCCCCCOCCCCONCNCCSCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21BrN2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0262 |
Area: | 648.772 |
Solvation: | -4.19313 |
Coulombic: | -34.7991 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 445.374 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.73 |
LogP (Chemaxon): | 6.31 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|