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Chemical ID: 4396340
Chemical ID:
4396340
Name [?]:
methyl 2-[2-ethoxy-4-[[3-(ethoxycarbonylmethyl)-2,4-dioxo-thiazolidin-5-ylidene]methyl]phenoxy]acetate
SMILES [?]:
CCOc1cc(ccc1OCC(=O)OC)C=C2C(=O)N(C(=O)S2)CC(=O)OCC
InChi [?]:
InChI=1/C19H21NO8S/c1-4-26-14-8-12(6-7-13(14)28-11-17(22)25-3)9-15-18(23)20(19(24)29-15)10-16(21)27-5-2/h6-9H,4-5,10-11H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,29,15,2,28,7,8,5,16,24,11,6,9,4,17,25,12,18,21,20,26,13,19,22,14,3,27,10,23/rA:29nCCOCCCCCCOCCOOCCCCONCOSCCOOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s6;w16;s17;d18;s18;s20;d21;s17s21;s20;s24;d25;s25;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21NO8S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.5045 |
Area: | 664.466 |
Solvation: | -8.10713 |
Coulombic: | -78.1373 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 11 |
Chiral: | 1 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 423.438 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 9 |
XLogP: | 1.39 |
LogP (Chemaxon): | 1.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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