Chemical ID: 7009419

c1ccc(cc1)c2nc3n(n2)c(=O)c(=Cc4cn(nc4c5ccc(cc5)F)c6ccccc6)s3
Chemical ID:
7009419
Name [?]:
3-[[3-(4-fluorophenyl)-1-phenyl-pyrazol-4-yl]methylene]-7-phenyl-2-thia-5,6,8-triazabicyclo[3.3.0]octa-6,8-dien-4-one
SMILES [?]:
c1ccc(cc1)c2nc3n(n2)c(=O)c(=Cc4cn(nc4c5ccc(cc5)F)c6ccccc6)s3
InChi [?]:
InChI=1/C26H16FN5OS/c27-20-13-11-17(12-14-20)23-19(16-31(29-23)21-9-5-2-6-10-21)15-22-25(33)32-26(34-22)28-24(30-32)18-7-3-1-4-8-18/h1-16H
InChi Info:
AuxInfo=1/0/N:1,31,2,6,30,32,3,5,29,33,22,26,23,25,15,17,21,4,16,24,28,14,20,7,12,9,27,8,19,11,18,10,13,34/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:34nCCCCCCCNCNNCOCCCCNNCCCCCCCFCCCCCCS/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s10;d12;s12;w14;s15;d16;s17;s18;s16d19;s20;s21;d22;s23;d24;d21s25;s24;s18;s28;d29;s30;d31;d28s32;s9s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H16FN5OS
All Atoms:50
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:12.8875
Area:681.201
Solvation:-4.14251
Coulombic:-35.1174
Bond Count [?]
All:39
Single:24
Double:15
Rotors:4
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:465.503
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:5.93
LogP (Chemaxon):6.55

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue