ChemDB: Chemical Search
Download
Chemical ID: 5432418
Chemical ID:
5432418
Name [?]:
3-[5-[(3-hydroxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzoic acid
SMILES [?]:
c1cc(cc(c1)O)C=C2C(=O)N(C(=S)S2)c3cccc(c3)C(=O)O
InChi [?]:
InChI=1/C17H11NO4S2/c19-13-6-1-3-10(7-13)8-14-15(20)18(17(23)24-14)12-5-2-4-11(9-12)16(21)22/h1-9,19H,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,18,2,19,17,6,4,8,21,3,20,16,5,9,10,22,13,12,7,11,23,24,14,15/E:(21,22)/rA:24nCCCCCCOCCCONCSSCCCCCCCOO/rB:s1;d2;s3;d4;d1s5;s5;s3;w8;s9;d10;s10;s12;d13;s9s13;s12;s16;d17;s18;d19;d16s20;s20;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11NO4S2 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1921 |
Area: | 540.605 |
Solvation: | -3.32298 |
Coulombic: | -62.8054 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 357.406 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.6 |
LogP (Chemaxon): | 3.72 |
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 |
---|