ChemDB: Chemical Search
Download
Chemical ID: 7143494
Chemical ID:
7143494
Name [?]:
5-[5-[(4-carboxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]-2-methyl-benzoic acid
SMILES [?]:
Cc1ccc(cc1C(=O)O)N2C(=O)C(=Cc3ccc(cc3)C(=O)O)SC2=S
InChi [?]:
InChI=1/C19H13NO5S2/c1-10-2-7-13(9-14(10)18(24)25)20-16(21)15(27-19(20)26)8-11-3-5-12(6-4-11)17(22)23/h2-9H,1H3,(H,22,23)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,17,21,18,20,4,15,6,2,16,19,5,7,14,12,22,8,26,11,13,23,24,9,10,27,25/E:(3,4)(5,6)(22,23)(24,25)/rA:27nCCCCCCCCOONCOCCCCCCCCCOOSCS/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s14;s11s25;d26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13NO5S2 |
All Atoms: | 40 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5336 |
Area: | 591.841 |
Solvation: | -3.26244 |
Coulombic: | -74.4895 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 399.442 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.06 |
LogP (Chemaxon): | 3.99 |
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 |
---|