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Chemical ID: 7009419
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
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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