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Chemical ID: 4543797
Chemical ID:
4543797
Name [?]:
ethyl 2-[4-[[3-(2,4-dimethylphenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetate
SMILES [?]:
CCOC(=O)COc1ccc(cc1OC)C=C2C(=O)N(C(=S)S2)c3ccc(cc3C)C
InChi [?]:
InChI=1/C23H23NO5S2/c1-5-28-21(25)13-29-18-9-7-16(11-19(18)27-4)12-20-22(26)24(23(30)31-20)17-8-6-14(2)10-15(17)3/h6-12H,5,13H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,31,30,15,2,26,10,25,9,28,12,16,6,27,29,11,24,8,13,17,4,18,21,20,5,19,14,3,7,22,23/rA:31nCCOCOCOCCCCCCOCCCCONCSSCCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;s14;s11;w16;s17;d18;s18;s20;d21;s17s21;s20;s24;d25;s26;d27;d24s28;s29;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23NO5S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7954 |
Area: | 691.159 |
Solvation: | -6.48356 |
Coulombic: | -52.0048 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 457.564 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.74 |
LogP (Chemaxon): | 4.83 |
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.
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