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Chemical ID: 6795026
Chemical ID:
6795026
Name [?]:
2-[5-oxo-7-(p-tolyl)-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]-N-[3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
Cc1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C22H16F3N3O2S/c1-13-5-7-14(8-6-13)17-11-31-20-19(17)21(30)28(12-26-20)10-18(29)27-16-4-2-3-15(9-16)22(23,24)25/h2-9,11-12H,10H2,1H3,(H,27,29)
InChi Info:
AuxInfo=1/1/N:1,24,25,23,3,7,4,6,27,18,9,16,2,5,26,22,8,19,12,11,13,28,29,30,31,17,21,15,20,14,10/E:(5,6)(7,8)(23,24,25)/rA:31nCCCCCCCCCSCCCONCNCCONCCCCCCCFFF/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s12;d13;s13;s15;s11d16;s15;s18;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H16F3N3O2S |
All Atoms: | 47 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9576 |
Area: | 616.128 |
Solvation: | -4.44558 |
Coulombic: | -61.6605 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 443.443 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.15 |
LogP (Chemaxon): | 5.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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