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Chemical ID: 4161325
Chemical ID:
4161325
Name [?]:
N-[4-(4-phenylphenyl)thiazol-2-yl]-2-(2-tert-butylphenoxy)-acetamide
SMILES [?]:
CC(C)(C)c1ccccc1OCC(=O)Nc2nc(cs2)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C27H26N2O2S/c1-27(2,3)22-11-7-8-12-24(22)31-17-25(30)29-26-28-23(18-32-26)21-15-13-20(14-16-21)19-9-5-4-6-10-19/h4-16,18H,17H2,1-3H3,(H,28,29,30)
InChi Info:
AuxInfo=1/1/N:1,3,4,30,29,31,7,8,28,32,6,9,23,25,22,26,12,19,27,24,21,5,18,10,13,16,2,17,15,14,11,20/E:(1,2,3)(5,6)(9,10)(13,14)(15,16)/rA:32nCCCCCCCCCCOCCONCNCCSCCCCCCCCCCCC/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;s24;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H26N2O2S |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.6397 |
Area: | 691.089 |
Solvation: | -4.63756 |
Coulombic: | -37.8295 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 442.574 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.06 |
LogP (Chemaxon): | 7.53 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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