Chemical ID: 4867221

COc1ccccc1c2nc3n(n2)c(=O)c(=Cc4cn(nc4c5ccccc5)c6ccccc6)s3
Chemical ID:
4867221
Name [?]:
3-[(1,3-diphenylpyrazol-4-yl)methylene]-7-(2-methoxyphenyl)-2-thia-5,6,8-triazabicyclo[3.3.0]octa-6,8-dien-4-one
SMILES [?]:
COc1ccccc1c2nc3n(n2)c(=O)c(=Cc4cn(nc4c5ccccc5)c6ccccc6)s3
InChi [?]:
InChI=1/C27H19N5O2S/c1-34-22-15-9-8-14-21(22)25-28-27-32(30-25)26(33)23(35-27)16-19-17-31(20-12-6-3-7-13-20)29-24(19)18-10-4-2-5-11-18/h2-17H,1H3
InChi Info:
AuxInfo=1/0/N:1,26,32,25,27,31,33,6,5,24,28,30,34,7,4,17,19,23,18,29,8,3,16,22,9,14,11,10,21,13,20,12,15,2,35/E:(4,5)(6,7)(10,11)(12,13)/rA:35nCOCCCCCCCNCNNCOCCCCNNCCCCCCCCCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;d9s12;s12;d14;s14;w16;s17;d18;s19;s20;s18d21;s22;s23;d24;s25;d26;d23s27;s20;s29;d30;s31;d32;d29s33;s11s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H19N5O2S
All Atoms:35
Heavy Atoms:35
Chiral Atoms:0
ZAP Information [?]
Total:12.6425
Area:704.081
Solvation:-4.9595
Coulombic:-38.107
Bond Count [?]
All:40
Single:25
Double:15
Rotors:5
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:477.538
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:5.69
LogP (Chemaxon):6.16

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