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Chemical ID: 7467537
Chemical ID:
7467537
Name [?]:
2-(4-bromo-2,6-dimethyl-phenoxy)-N-[4-(4-fluorophenyl)thiazol-2-yl]-acetamide
SMILES [?]:
Cc1cc(cc(c1OCC(=O)Nc2nc(cs2)c3ccc(cc3)F)C)Br
InChi [?]:
InChI=1/C19H16BrFN2O2S/c1-11-7-14(20)8-12(2)18(11)25-9-17(24)23-19-22-16(10-26-19)13-3-5-15(21)6-4-13/h3-8,10H,9H2,1-2H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,25,19,23,20,22,3,5,9,16,2,6,18,4,21,15,10,7,13,26,24,14,12,11,8,17/E:(1,2)(3,4)(5,6)(7,8)(11,12)/rA:26nCCCCCCCOCCONCNCCSCCCCCCFCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;d13;s14;d15;s13s16;s15;s18;d19;s20;d21;d18s22;s21;s6;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16BrFN2O2S |
All Atoms: | 42 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.83704 |
Area: | 595.758 |
Solvation: | -5.05691 |
Coulombic: | -38.3586 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 435.311 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.92 |
LogP (Chemaxon): | 6.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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