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Chemical ID: 7005263
Chemical ID:
7005263
Name [?]:
N-[5-[(2,5-dichlorophenyl)methyl]thiazol-2-yl]-4-tert-butyl-benzamide
SMILES [?]:
CC(C)(C)c1ccc(cc1)C(=O)Nc2ncc(s2)Cc3cc(ccc3Cl)Cl
InChi [?]:
InChI=1/C21H20Cl2N2OS/c1-21(2,3)15-6-4-13(5-7-15)19(26)25-20-24-12-17(27-20)11-14-10-16(22)8-9-18(14)23/h4-10,12H,11H2,1-3H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,3,4,7,9,6,10,23,24,21,19,16,8,20,5,22,17,25,11,14,2,27,26,15,13,12,18/E:(1,2,3)(4,5)(6,7)/rA:27nCCCCCCCCCCCONCNCCSCCCCCCCClCl/rB:s1;s2;s2;s2;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;s20;d21;s22;d23;d20s24;s25;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20Cl2N2OS |
All Atoms: | 47 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.0245 |
Area: | 636.716 |
Solvation: | -2.8934 |
Coulombic: | -29.8199 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 419.368 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.01 |
LogP (Chemaxon): | 6.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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