Chemical ID: 4391526

CN(C)CCOC(=O)CCCN1C(=O)C(=Cc2ccc(c(c2)OC)OC)SC1=S
Chemical ID:
4391526
Name [?]:
2-dimethylaminoethyl 4-[5-[(3,4-dimethoxyphenyl)methylene]-4-oxo-2-thioxo-thiazolidin-3-yl]butanoate
SMILES [?]:
CN(C)CCOC(=O)CCCN1C(=O)C(=Cc2ccc(c(c2)OC)OC)SC1=S
InChi [?]:
InChI=1/C20H26N2O5S2/c1-21(2)10-11-27-18(23)6-5-9-22-19(24)17(29-20(22)28)13-14-7-8-15(25-3)16(12-14)26-4/h7-8,12-13H,5-6,9-11H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,26,24,10,9,18,19,11,4,5,22,16,17,20,21,15,7,13,28,2,12,8,14,25,23,6,29,27/E:(1,2)/rA:29nCNCCCOCOCCCNCOCCCCCCCCOCOCSCS/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;s10;s11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s15;s12s27;d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H26N2O5S2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:10.2577
Area:689.672
Solvation:-6.98405
Coulombic:-54.6364
Bond Count [?]
All:30
Single:23
Double:7
Rotors:11
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:438.563
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:1.46
LogP (Chemaxon):2.29

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue