ChemDB: Chemical Search
Download
Chemical ID: 6121235
Chemical ID:
6121235
Name [?]:
3-benzo[1,3]dioxol-5-yl-5-[(4-butoxy-3-methoxy-phenyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCCCOc1ccc(cc1OC)C=C2C(=O)N(C(=S)S2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C22H21NO5S2/c1-3-4-9-26-16-7-5-14(10-18(16)25-2)11-20-21(24)23(22(29)30-20)15-6-8-17-19(12-15)28-13-27-17/h5-8,10-12H,3-4,9,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,3,8,23,7,24,4,10,14,27,29,9,22,6,25,11,26,15,16,19,18,17,12,5,30,28,20,21/rA:30nCCCCOCCCCCCOCCCCONCSSCCCCCCOCO/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;s12;s9;w14;s15;d16;s16;s18;d19;s15s19;s18;s22;d23;s24;d25;d22s26;s26;s28;s25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21NO5S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1158 |
Area: | 666.268 |
Solvation: | -6.54087 |
Coulombic: | -49.2561 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 443.538 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.06 |
LogP (Chemaxon): | 4.87 |
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 |
---|