ChemDB: Chemical Search
Download
Chemical ID: 4083812
Chemical ID:
4083812
Name [?]:
5-[(4-hydroxy-3-methoxy-phenyl)methylene]-3-phenyl-2-thioxo-thiazolidin-4-one
SMILES [?]:
COc1cc(ccc1O)C=C2C(=O)N(C(=S)S2)c3ccccc3
InChi [?]:
InChI=1/C17H13NO3S2/c1-21-14-9-11(7-8-13(14)19)10-15-16(20)18(17(22)23-15)12-5-3-2-4-6-12/h2-10,19H,1H3
InChi Info:
AuxInfo=1/0/N:1,21,20,22,19,23,6,7,4,10,5,18,8,3,11,12,15,14,9,13,2,16,17/E:(3,4)(5,6)/rA:23nCOCCCCCCOCCCONCSSCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;w10;s11;d12;s12;s14;d15;s11s15;s14;s18;d19;s20;d21;d18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13NO3S2 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.81625 |
Area: | 523.353 |
Solvation: | -4.26757 |
Coulombic: | -42.8116 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 343.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.9 |
LogP (Chemaxon): | 3.95 |
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 |
---|