Chemical ID: 7134714

CCOC(=O)CCN1C(=O)C(=C2C(=O)N(C(=S)S2)CCC(=O)OCC)SC1=S
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue