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Chemical ID: 4161320
Chemical ID:
4161320
Name [?]:
N-[4-(2,4-dichlorophenyl)thiazol-2-yl]-2-(4-methyl-2-tert-butyl-phenoxy)-acetamide
SMILES [?]:
Cc1ccc(c(c1)C(C)(C)C)OCC(=O)Nc2nc(cs2)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C22H22Cl2N2O2S/c1-13-5-8-19(16(9-13)22(2,3)4)28-11-20(27)26-21-25-18(12-29-21)15-7-6-14(23)10-17(15)24/h5-10,12H,11H2,1-4H3,(H,25,26,27)
InChi Info:
AuxInfo=1/1/N:1,9,10,11,3,24,23,4,7,26,13,20,2,25,22,6,27,19,5,14,17,8,29,28,18,16,15,12,21/E:(2,3,4)/rA:29nCCCCCCCCCCCOCCONCNCCSCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;s8;s8;s5;s12;s13;d14;s14;s16;d17;s18;d19;s17s20;s19;s22;d23;s24;d25;d22s26;s27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22Cl2N2O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1384 |
Area: | 660.811 |
Solvation: | -4.3819 |
Coulombic: | -35.8271 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 449.394 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.8 |
LogP (Chemaxon): | 7.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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