Chemical ID: 6154658

CC(C)(C)c1cc(ccc1OCC(=O)Nc2nc(cs2)c3ccc(cc3Cl)Cl)Br
Chemical ID:
6154658
Name [?]:
2-(4-bromo-2-tert-butyl-phenoxy)-N-[4-(2,4-dichlorophenyl)thiazol-2-yl]-acetamide
SMILES [?]:
CC(C)(C)c1cc(ccc1OCC(=O)Nc2nc(cs2)c3ccc(cc3Cl)Cl)Br
InChi [?]:
InChI=1/C21H19BrCl2N2O2S/c1-21(2,3)15-8-12(22)4-7-18(15)28-10-19(27)26-20-25-17(11-29-20)14-6-5-13(23)9-16(14)24/h4-9,11H,10H2,1-3H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,3,4,8,23,22,9,6,25,12,19,7,24,21,5,26,18,10,13,16,2,29,28,27,17,15,14,11,20/E:(1,2,3)/rA:29nCCCCCCCCCCOCCONCNCCSCCCCCCClClBr/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s10;s11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s26;s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19BrCl2N2O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:12.3913
Area:670.041
Solvation:-4.35973
Coulombic:-35.6823
Bond Count [?]
All:31
Single:22
Double:9
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:514.263
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:7.16
LogP (Chemaxon):7.67

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Descriptor Annotations

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