ChemDB: Chemical Search
Download
Chemical ID: 7139982
Chemical ID:
7139982
Name [?]:
5-benzylidene-2-(4-ethoxyphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCOc1ccc(cc1)N=C2NC(=O)C(=Cc3ccccc3)S2
InChi [?]:
InChI=1/C18H16N2O2S/c1-2-22-15-10-8-14(9-11-15)19-18-20-17(21)16(23-18)12-13-6-4-3-5-7-13/h3-12H,2H2,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,20,19,21,18,22,6,8,5,9,16,17,7,4,15,13,11,10,12,14,3,23/E:(4,5)(6,7)(8,9)(10,11)/rA:23nCCOCCCCCCNCNCOCCCCCCCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H16N2O2S |
All Atoms: | 39 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1163 |
Area: | 528.149 |
Solvation: | -3.08739 |
Coulombic: | -37.1763 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 324.398 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.43 |
LogP (Chemaxon): | 4.44 |
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 |
---|