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Chemical ID: 5523217
Chemical ID:
5523217
Name [?]:
5-(phenylsulfanylmethyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-furan-2-carboxamide
SMILES [?]:
c1ccc(cc1)SCc2ccc(o2)C(=O)Nc3ncc(s3)Cc4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C23H17F3N2O2S2/c24-23(25,26)16-6-4-5-15(11-16)12-19-13-27-22(32-19)28-21(29)20-10-9-17(30-20)14-31-18-7-2-1-3-8-18/h1-11,13H,12,14H2,(H,27,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,6,25,24,26,3,5,10,11,28,22,19,8,23,27,9,4,20,12,14,17,29,30,31,32,18,16,15,13,7,21/E:(2,3)(7,8)(24,25,26)/rA:32nCCCCCCSCCCCCOCONCNCCSCCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;s9s12;s12;d14;s14;s16;d17;s18;d19;s17s20;s20;s22;s23;d24;s25;d26;d23s27;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H17F3N2O2S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1107 |
Area: | 696.691 |
Solvation: | -4.30656 |
Coulombic: | -56.843 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 474.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.77 |
LogP (Chemaxon): | 5.82 |
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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