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Chemical ID: 6154658
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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