ChemDB: Chemical Search
Download
Chemical ID: 7139985
Chemical ID:
7139985
Name [?]:
5-benzylidene-2-(3,4-dimethylphenyl)imino-thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1C)N=C2NC(=O)C(=Cc3ccccc3)S2
InChi [?]:
InChI=1/C18H16N2OS/c1-12-8-9-15(10-13(12)2)19-18-20-17(21)16(22-18)11-14-6-4-3-5-7-14/h3-11H,1-2H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,8,19,18,20,17,21,3,4,6,15,2,7,16,5,14,12,10,9,11,13,22/E:(4,5)(6,7)/rA:22nCCCCCCCCNCNCOCCCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2OS |
All Atoms: | 38 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.777 |
Area: | 504.333 |
Solvation: | -1.83131 |
Coulombic: | -30.4719 |
Bond Count [?]
All: | 24 |
Single: | 15 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 308.399 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.97 |
LogP (Chemaxon): | 5.29 |
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 |
---|