ChemDB: Chemical Search
Download
Chemical ID: 7143809
Chemical ID:
7143809
Name [?]:
5-[5-[(1-methylpyrrol-3-yl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]benzene-1,3-dicarboxylic acid
SMILES [?]:
Cn1ccc(c1)C=C2C(=O)N(C(=S)S2)c3cc(cc(c3)C(=O)O)C(=O)O
InChi [?]:
InChI=1/C17H12N2O5S2/c1-18-3-2-9(8-18)4-13-14(20)19(17(25)26-13)12-6-10(15(21)22)5-11(7-12)16(23)24/h2-8H,1H3,(H,21,22)(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,4,3,7,18,16,20,6,5,17,19,15,8,9,24,21,12,2,11,10,25,26,22,23,13,14/E:(6,7)(10,11)(15,16)(21,22,23,24)/gE:(1,2)/rA:26nCNCCCCCCCONCSSCCCCCCCOOCOO/rB:s1;s2;d3;s4;s2d5;s5;w7;s8;d9;s9;s11;d12;s8s12;s11;s15;d16;s17;d18;d15s19;s19;d21;s21;s17;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N2O5S2 |
All Atoms: | 38 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7479 |
Area: | 583.165 |
Solvation: | -3.83125 |
Coulombic: | -77.0975 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.42 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.64 |
LogP (Chemaxon): | 2.77 |
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 |
---|