ChemDB: Chemical Search
Download
Chemical ID: 6639457
Chemical ID:
6639457
Name [?]:
3-(2-methoxyphenyl)-5-[(4-nitrophenyl)methylene]thiazolidine-2,4-dione
SMILES [?]:
COc1ccccc1N2C(=O)C(=Cc3ccc(cc3)[N+](=O)[O-])SC2=O
InChi [?]:
InChI=1/C17H12N2O5S/c1-24-14-5-3-2-4-13(14)18-16(20)15(25-17(18)21)10-11-6-8-12(9-7-11)19(22)23/h2-10H,1H3
InChi Info:
AuxInfo=1/0/N:1,6,5,7,4,15,19,16,18,13,14,17,8,3,12,10,24,9,20,11,25,21,22,2,23/E:(6,7)(8,9)(22,23)/CRV:19.5/rA:25nCOCCCCCCNCOCCCCCCCCN+OO-SCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s17;d20;s20;s12;s9s23;d24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N2O5S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.59083 |
Area: | 536.037 |
Solvation: | -8.81009 |
Coulombic: | -47.8752 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.354 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.83 |
LogP (Chemaxon): | 3.46 |
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 |
---|