Chemical ID: 6883277

c1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4cccc(c4)C(F)(F)F
Chemical ID:
6883277
Name [?]:
2-(5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-N-[3-(trifluoromethyl)phenyl]-acetamide
SMILES [?]:
c1ccc(cc1)c2csc3c2c(=O)n(cn3)CC(=O)Nc4cccc(c4)C(F)(F)F
InChi [?]:
InChI=1/C21H14F3N3O2S/c22-21(23,24)14-7-4-8-15(9-14)26-17(28)10-27-12-25-19-18(20(27)29)16(11-30-19)13-5-2-1-3-6-13/h1-9,11-12H,10H2,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,2,6,23,3,5,24,22,26,17,8,15,4,25,21,7,18,11,10,12,27,28,29,30,16,20,14,19,13,9/E:(2,3)(5,6)(22,23,24)/rA:30nCCCCCCCCSCCCONCNCCONCCCCCCCFFF/rB:s1;d2;s3;d4;d1s5;s4;d7;s8;s9;s7d10;s11;d12;s12;s14;s10d15;s14;s17;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H14F3N3O2S
All Atoms:44
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:10.4483
Area:594.943
Solvation:-4.42526
Coulombic:-61.9219
Bond Count [?]
All:33
Single:22
Double:11
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:429.416
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:3.71
LogP (Chemaxon):4.61

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Descriptor Annotations

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