ChemDB: Chemical Search
Download
Chemical ID: 5366079
Chemical ID:
5366079
Name [?]:
5-[[5-(3-nitrophenyl)-2-furyl]methylene]-3-phenyl-4-thioxo-thiazolidin-2-one
SMILES [?]:
c1ccc(cc1)N2C(=S)C(=Cc3ccc(o3)c4cccc(c4)[N+](=O)[O-])SC2=O
InChi [?]:
InChI=1/C20H12N2O4S2/c23-20-21(14-6-2-1-3-7-14)19(27)18(28-20)12-16-9-10-17(26-16)13-5-4-8-15(11-13)22(24)25/h1-12H
InChi Info:
AuxInfo=1/0/N:1,2,6,19,18,3,5,20,13,14,22,11,17,4,21,12,15,10,8,27,7,23,28,24,25,16,9,26/E:(2,3)(6,7)(24,25)/CRV:22.5/rA:28nCCCCCCNCSCCCCCCOCCCCCCN+OO-SCO/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;w10;s11;d12;s13;d14;s12s15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;s10;s7s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H12N2O4S2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.04989 |
Area: | 581.927 |
Solvation: | -8.49828 |
Coulombic: | -38.2084 |
Bond Count [?]
All: | 31 |
Single: | 19 |
Double: | 12 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 408.452 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.81 |
LogP (Chemaxon): | 4.84 |
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 |
---|