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Chemical ID: 6769485
Chemical ID:
6769485
Name [?]:
2-[[3-(p-tolyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[4-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
Cc1ccc(cc1)c2nc(sn2)SCC(=O)Nc3ccc(cc3)C(F)(F)F
InChi [?]:
InChI=1/C18H14F3N3OS2/c1-11-2-4-12(5-3-11)16-23-17(27-24-16)26-10-15(25)22-14-8-6-13(7-9-14)18(19,20)21/h2-9H,10H2,1H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,20,22,19,23,14,2,5,21,18,15,8,10,24,25,26,27,17,9,12,16,13,11/E:(2,3)(4,5)(6,7)(8,9)(19,20,21)/rA:27nCCCCCCCCNCSNSCCONCCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;s14;d15;s15;s17;s18;d19;s20;d21;d18s22;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14F3N3OS2 |
All Atoms: | 41 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.4771 |
Area: | 602.824 |
Solvation: | -3.59351 |
Coulombic: | -50.5811 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 409.451 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.61 |
LogP (Chemaxon): | 5.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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