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Chemical ID: 5382181
Chemical ID:
5382181
Name [?]:
2-[4-(p-tolyl)thiazol-2-yl]sulfanyl-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-acetamide
SMILES [?]:
Cc1ccc(cc1)c2csc(n2)SCC(=O)Nc3nnc(s3)C(F)(F)F
InChi [?]:
InChI=1/C15H11F3N4OS3/c1-8-2-4-9(5-3-8)10-6-24-14(19-10)25-7-11(23)20-13-22-21-12(26-13)15(16,17)18/h2-6H,7H2,1H3,(H,20,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,7,4,6,9,14,2,5,8,15,21,18,11,23,24,25,26,12,17,20,19,16,10,13,22/E:(2,3)(4,5)(16,17,18)/rA:26nCCCCCCCCCSCNSCCONCNNCSCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s13;s14;d15;s15;s17;d18;s19;d20;s18s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H11F3N4OS3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.513 |
Area: | 600.572 |
Solvation: | -4.50134 |
Coulombic: | -49.5422 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 416.467 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.35 |
LogP (Chemaxon): | 4.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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