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Chemical ID: 6454076
Chemical ID:
6454076
Name [?]:
5-ethyl-3-[3-(4-ethylphenyl)-2-(4-ethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]-indolin-2-one
SMILES [?]:
CCc1ccc(cc1)N=C2N(C(=O)C(=C3c4cc(ccc4NC3=O)CC)S2)c5ccc(cc5)CC
InChi [?]:
InChI=1/C29H27N3O2S/c1-4-18-7-12-21(13-8-18)30-29-32(22-14-9-19(5-2)10-15-22)28(34)26(35-29)25-23-17-20(6-3)11-16-24(23)31-27(25)33/h7-17H,4-6H2,1-3H3,(H,31,33)
InChi Info:
AuxInfo=1/1/N:1,35,26,2,34,25,4,8,30,32,19,5,7,29,33,20,17,3,31,18,6,28,16,21,15,14,23,12,10,9,22,11,24,13,27/E:(7,8)(9,10)(12,13)(14,15)/rA:35nCCCCCCCCNCNCOCCCCCCCCNCOCCSCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s21;s15s22;d23;s18;s25;s10s14;s11;s28;d29;s30;d31;d28s32;s31;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H27N3O2S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.0949 |
Area: | 665.714 |
Solvation: | -2.54793 |
Coulombic: | -47.3503 |
Bond Count [?]
All: | 39 |
Single: | 26 |
Double: | 13 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 481.61 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.37 |
LogP (Chemaxon): | 7.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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