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Chemical ID: 7128360
Chemical ID:
7128360
Name [?]:
2-[4-(4-methoxyphenyl)thiazol-2-yl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
COc1ccc(cc1)c2csc(n2)SCC(=O)Nc3cccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C19H15F3N2O2S2/c1-26-15-7-5-12(6-8-15)16-10-27-18(24-16)28-11-17(25)23-14-4-2-3-13(9-14)19(20,21)22/h2-10H,11H2,1H3,(H,23,25)
InChi Info:
AuxInfo=1/1/N:1,21,22,20,5,7,4,8,24,10,15,6,23,19,3,9,16,12,25,26,27,28,18,13,17,2,11,14/E:(5,6)(7,8)(20,21,22)/rA:28nCOCCCCCCCCSCNSCCONCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;s9d12;s12;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15F3N2O2S2 |
All Atoms: | 43 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3926 |
Area: | 618.339 |
Solvation: | -5.06592 |
Coulombic: | -52.6785 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 424.462 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.55 |
LogP (Chemaxon): | 5.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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