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Chemical ID: 7134714
Chemical ID:
7134714
Name [?]:
ethyl 3-[5-[3-(2-ethoxycarbonylethyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]-4-oxo-2-thioxo-thiazolidin-3-yl]propanoate
SMILES [?]:
CCOC(=O)CCN1C(=O)C(=C2C(=O)N(C(=S)S2)CCC(=O)OCC)SC1=S
InChi [?]:
InChI=1/C16H18N2O6S4/c1-3-23-9(19)5-7-17-13(21)11(27-15(17)25)12-14(22)18(16(26)28-12)8-6-10(20)24-4-2/h3-8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,24,6,20,7,19,4,21,11,12,9,13,27,16,8,15,5,22,10,14,3,23,28,17,26,18/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)/rA:28nCCOCOCCNCOCCCONCSSCCCOOCCSCS/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s9;w11;s12;d13;s13;s15;d16;s12s16;s15;s19;s20;d21;s21;s23;s24;s11;s8s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H18N2O6S4 |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3161 |
Area: | 695.82 |
Solvation: | -4.07942 |
Coulombic: | -70.2897 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 10 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 462.588 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 8 |
XLogP: | -0.01 |
LogP (Chemaxon): | 1.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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