ChemDB: Chemical Search
Download
Chemical ID: 4978582
Chemical ID:
4978582
Name [?]:
4-(2-benzyloxyphenyl)thiazole-2-carbaldehyde
SMILES [?]:
c1ccc(cc1)COc2ccccc2c3csc(n3)C=O
InChi [?]:
InChI=1/C17H13NO2S/c19-10-17-18-15(12-21-17)14-8-4-5-9-16(14)20-11-13-6-2-1-3-7-13/h1-10,12H,11H2
InChi Info:
AuxInfo=1/0/N:1,2,6,12,11,3,5,13,10,20,7,16,4,14,15,9,18,19,21,8,17/E:(2,3)(6,7)/rA:21nCCCCCCCOCCCCCCCCSCNCO/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;s16;s17;s15d18;s18;d20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO2S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.26248 |
Area: | 490.779 |
Solvation: | -4.007 |
Coulombic: | -22.751 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 295.357 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.78 |
LogP (Chemaxon): | 4.55 |
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 |
---|