ChemDB: Chemical Search
Download
Chemical ID: 4884916
Chemical ID:
4884916
Name [?]:
7-[(4-ethoxy-3-methoxy-phenyl)methylene]-3-(2-methoxyphenyl)-6-thia-1,2,4-triazabicyclo[3.3.0]octa-2,4-dien-8-one
SMILES [?]:
CCOc1ccc(cc1OC)C=c2c(=O)n3c(s2)nc(n3)c4ccccc4OC
InChi [?]:
InChI=1/C21H19N3O4S/c1-4-28-16-10-9-13(11-17(16)27-3)12-18-20(25)24-21(29-18)22-19(23-24)14-7-5-6-8-15(14)26-2/h5-12H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,11,2,24,25,23,26,6,5,8,12,7,22,27,4,9,13,20,14,17,19,21,16,15,28,10,3,18/rA:29nCCOCCCCCCOCCCCONCSNCNCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;d14;s14;s16;s13s17;d17;s19;s16d20;s20;s22;d23;s24;d25;d22s26;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N3O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.49984 |
Area: | 620.687 |
Solvation: | -7.01734 |
Coulombic: | -45.2429 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 409.459 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.76 |
LogP (Chemaxon): | 3.96 |
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 |
---|