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Chemical ID: 6332429
Chemical ID:
6332429
Name [?]:
ethyl 2-[3-[3-(4-methoxyphenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]-2-oxo-indolin-1-yl]acetate
SMILES [?]:
CCOC(=O)CN1c2ccccc2C(=C3C(=O)N(C(=S)S3)c4ccc(cc4)OC)C1=O
InChi [?]:
InChI=1/C22H18N2O5S2/c1-3-29-17(25)12-23-16-7-5-4-6-15(16)18(20(23)26)19-21(27)24(22(30)31-19)13-8-10-14(28-2)11-9-13/h4-11H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,11,10,12,9,23,27,24,26,6,22,25,13,8,4,14,15,30,16,19,7,18,5,31,17,28,3,20,21/E:(8,9)(10,11)/rA:31nCCOCOCNCCCCCCCCCONCSSCCCCCCOCCO/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s13;w14;s15;d16;s16;s18;d19;s15s19;s18;s22;d23;s24;d25;d22s26;s25;s28;s7s14;d30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H18N2O5S2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.711 |
Area: | 661.841 |
Solvation: | -4.83498 |
Coulombic: | -60.6414 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 454.521 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 2.44 |
LogP (Chemaxon): | 2.8 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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