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Chemical ID: 4867221
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
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Experimental Annotations
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Descriptor Annotations
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