ChemDB: Chemical Search
Download
Chemical ID: 5271375
Chemical ID:
5271375
Name [?]:
3-[(2,5-dimethoxyphenyl)methylene]-7-[2-(4-methoxyphenyl)vinyl]-2-thia-5,6,8-triazabicyclo[3.3.0]octa-6,8-dien-4-one
SMILES [?]:
COc1ccc(cc1)C=Cc2nc3n(n2)c(=O)c(=Cc4cc(ccc4OC)OC)s3
InChi [?]:
InChI=1/C22H19N3O4S/c1-27-16-7-4-14(5-8-16)6-11-20-23-22-25(24-20)21(26)19(30-22)13-15-12-17(28-2)9-10-18(15)29-3/h4-13H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,27,5,7,9,4,8,23,24,10,21,19,6,20,3,22,25,18,11,16,13,12,15,14,17,2,28,26,30/E:(4,5)(7,8)/rA:30nCOCCCCCCCCCNCNNCOCCCCCCCCOCOCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s13;d11s14;s14;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s25;s26;s22;s28;s13s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O4S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.18664 |
Area: | 620.153 |
Solvation: | -6.31718 |
Coulombic: | -45.3957 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 421.47 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.87 |
LogP (Chemaxon): | 4.82 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|