ChemDB: Chemical Search
Download
Chemical ID: 6759775
Chemical ID:
6759775
Name [?]:
5-(p-tolylmethyl)-2-(1H-pyridin-2-ylimino)thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1)CC2C(=O)NC(=Nc3cccc[nH+]3)S2
InChi [?]:
InChI=1/C16H15N3OS/c1-11-5-7-12(8-6-11)10-13-15(20)19-16(21-13)18-14-4-2-3-9-17-14/h2-9,13H,10H2,1H3,(H,17,18,19,20)/p+1
InChi Info:
AuxInfo=1/1/N:1,17,18,16,3,7,4,6,19,8,2,5,9,15,10,13,20,14,12,11,21/E:(5,6)(7,8)/rA:21cCCCCCCCCCCONCNCCCCCN+S/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16N3OS+ |
All Atoms: | 37 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -21.7225 |
Area: | 489.852 |
Solvation: | -33.9688 |
Coulombic: | -20.3036 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 298.384 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.6 |
LogP (Chemaxon): | 4.25 |
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 |
---|