ChemDB: Chemical Search
Download
Chemical ID: 5402248
Chemical ID:
5402248
Name [?]:
5-[(3-hydroxy-4-methoxy-phenyl)methylene]-3-(p-tolyl)-2-thioxo-thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1)N2C(=O)C(=Cc3ccc(c(c3)O)OC)SC2=S
InChi [?]:
InChI=1/C18H15NO3S2/c1-11-3-6-13(7-4-11)19-17(21)16(24-18(19)23)10-12-5-8-15(22-2)14(20)9-12/h3-10,20H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,3,7,14,4,6,15,18,12,2,13,5,17,16,11,9,23,8,19,10,20,24,22/E:(3,4)(6,7)/rA:24nCCCCCCCNCOCCCCCCCCOOCSCS/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s17;s16;s20;s11;s8s22;d23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15NO3S2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.48263 |
Area: | 545.298 |
Solvation: | -4.14983 |
Coulombic: | -42.712 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 357.449 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.34 |
LogP (Chemaxon): | 4.42 |
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 |
---|