ChemDB: Chemical Search
Download
Chemical ID: 4613754
Chemical ID:
4613754
Name [?]:
methyl 6-[5-[3-(5-methoxycarbonylpentyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]hexanoate
SMILES [?]:
COC(=O)CCCCCN1C(=O)C(=C2C(=O)N(C(=S)S2)CCCCCC(=O)OC)SC1=S
InChi [?]:
InChI=1/C20H26N2O6S4/c1-27-13(23)9-5-3-7-11-21-17(25)15(31-19(21)29)16-18(26)22(20(30)32-16)12-8-4-6-10-14(24)28-2/h3-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,7,23,6,24,8,22,5,25,9,21,3,26,13,14,11,15,31,18,10,17,4,27,12,16,2,28,32,19,30,20/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)/rA:32nCOCOCCCCCNCOCCCONCSSCCCCCCOOCSCS/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;s10;d11;s11;w13;s14;d15;s15;s17;d18;s14s18;s17;s21;s22;s23;s24;s25;d26;s26;s28;s13;s10s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H26N2O6S4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.7944 |
Area: | 799.979 |
Solvation: | -5.20511 |
Coulombic: | -70.6604 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 1 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 518.694 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | 1.29 |
LogP (Chemaxon): | 2.95 |
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 |
---|