ChemDB: Chemical Search
Download
Chemical ID: 4384691
Chemical ID:
4384691
Name [?]:
2-(1-piperidyl)-5-[(4-propoxyphenyl)methylene]thiazol-4-one
SMILES [?]:
CCCOc1ccc(cc1)C=C2C(=O)N=C(S2)N3CCCCC3
InChi [?]:
InChI=1/C18H22N2O2S/c1-2-12-22-15-8-6-14(7-9-15)13-16-17(21)19-18(23-16)20-10-4-3-5-11-20/h6-9,13H,2-5,10-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,21,20,22,7,9,6,10,19,23,3,11,8,5,12,13,16,15,18,14,4,17/E:(4,5)(6,7)(8,9)(10,11)/rA:23nCCCOCCCCCCCCCONCSNCCCCC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;d15;s12s16;s16;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H22N2O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7831 |
Area: | 544.993 |
Solvation: | -2.84174 |
Coulombic: | -32.8942 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 330.446 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.91 |
LogP (Chemaxon): | 4.02 |
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 |
---|