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Chemical ID: 4391526
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
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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