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Chemical ID: 7029090
Chemical ID:
7029090
Name [?]:
5-(4-chlorophenyl)-N-[5-[[3-(trifluoromethyl)phenyl]methyl]thiazol-2-yl]-furan-2-carboxamide
SMILES [?]:
c1cc(cc(c1)C(F)(F)F)Cc2cnc(s2)NC(=O)c3ccc(o3)c4ccc(cc4)Cl
InChi [?]:
InChI=1/C22H14ClF3N2O2S/c23-16-6-4-14(5-7-16)18-8-9-19(30-18)20(29)28-21-27-12-17(31-21)11-13-2-1-3-15(10-13)22(24,25)26/h1-10,12H,11H2,(H,27,28,29)
InChi Info:
AuxInfo=1/1/N:1,2,6,26,30,27,29,22,21,4,11,13,3,25,5,28,12,23,20,18,15,7,31,8,9,10,14,17,19,24,16/E:(4,5)(6,7)(24,25,26)/rA:31nCCCCCCCFFFCCCNCSNCOCCCCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s3;s11;d12;s13;d14;s12s15;s15;s17;d18;s18;d20;s21;d22;s20s23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H14ClF3N2O2S |
All Atoms: | 45 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.9233 |
Area: | 674.233 |
Solvation: | -3.93256 |
Coulombic: | -56.7686 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 462.873 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.14 |
LogP (Chemaxon): | 5.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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