ChemDB: Chemical Search
Download
Chemical ID: 7305369
Chemical ID:
7305369
Name [?]:
4-[(5-benzo[1,3]dioxol-5-yl-1,3,4-oxadiazol-2-yl)sulfanyl]-2-(3-methylbenzothiazol-2-ylidene)-3-oxo-butanenitrile
SMILES [?]:
CN1c2ccccc2SC1=C(C#N)C(=O)CSc3nnc(o3)c4ccc5c(c4)OCO5
InChi [?]:
InChI=1/C21H14N4O4S2/c1-25-14-4-2-3-5-18(14)31-20(25)13(9-22)15(26)10-30-21-24-23-19(29-21)12-6-7-16-17(8-12)28-11-27-16/h2-8H,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,6,4,7,24,25,28,12,16,30,23,11,3,14,26,27,8,21,10,18,13,20,19,2,15,31,29,22,17,9/rA:31nCNCCCCCCSCCCNCOCSCNNCOCCCCCCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s2s9;w10;s11;t12;s11;d14;s14;s16;s17;d18;s19;d20;s18s21;s21;s23;d24;s25;d26;d23s27;s27;s29;s26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H14N4O4S2 |
All Atoms: | 45 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6581 |
Area: | 662.434 |
Solvation: | -4.90271 |
Coulombic: | -48.486 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 450.492 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.4 |
LogP (Chemaxon): | 4.91 |
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 |
---|