ChemDB: Chemical Search
Download
Chemical ID: 7141103
Chemical ID:
7141103
Name [?]:
2-(4-butylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
CCCCc1ccc(cc1)N=C2NC(=O)C(=Cc3cc(c(c(c3)OC)OC)OC)S2
InChi [?]:
InChI=1/C23H26N2O4S/c1-5-6-7-15-8-10-17(11-9-15)24-23-25-22(26)20(30-23)14-16-12-18(27-2)21(29-4)19(13-16)28-3/h8-14H,5-7H2,1-4H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,25,29,27,2,3,4,6,10,7,9,23,19,17,5,18,8,22,20,16,21,14,12,11,13,15,24,28,26,30/E:(2,3)(8,9)(10,11)(12,13)(18,19)(27,28)/rA:30nCCCCCCCCCCNCNCOCCCCCCCCOCOCOCS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s26;s20;s28;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H26N2O4S |
All Atoms: | 56 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.66049 |
Area: | 643.853 |
Solvation: | -6.43583 |
Coulombic: | -51.0377 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 426.53 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.47 |
LogP (Chemaxon): | 5.25 |
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 |
---|