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Chemical ID: 4396290
Chemical ID:
4396290
Name [?]:
ethyl 2-[2-ethoxy-4-[(3-methyl-4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]phenoxy]acetate
SMILES [?]:
CCOc1cc(ccc1OCC(=O)OCC)C=C2C(=O)N(C(=S)S2)C
InChi [?]:
InChI=1/C17H19NO5S2/c1-4-21-13-8-11(9-14-16(20)18(3)17(24)25-14)6-7-12(13)23-10-15(19)22-5-2/h6-9H,4-5,10H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,16,25,2,15,7,8,5,17,11,6,9,4,18,12,19,22,21,13,20,3,14,10,23,24/rA:25nCCOCCCCCCOCCOOCCCCCONCSSC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s15;s6;w17;s18;d19;s19;s21;d22;s18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H19NO5S2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.18457 |
Area: | 609.08 |
Solvation: | -6.04242 |
Coulombic: | -51.69 |
Bond Count [?]
All: | 26 |
Single: | 19 |
Double: | 7 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 381.469 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 1.94 |
LogP (Chemaxon): | 2.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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