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Chemical ID: 6314085
Chemical ID:
6314085
Name [?]:
1-(diallylaminomethyl)-3-[3-(m-tolyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]-indolin-2-one
SMILES [?]:
Cc1cccc(c1)N2C(=O)C(=C3c4ccccc4N(C3=O)CN(CC=C)CC=C)SC2=S
InChi [?]:
InChI=1/C25H23N3O2S2/c1-4-13-26(14-5-2)16-27-20-12-7-6-11-19(20)21(23(27)29)22-24(30)28(25(31)32-22)18-10-8-9-17(3)15-18/h4-12,15H,1-2,13-14,16H2,3H3
InChi Info:
AuxInfo=1/0/N:26,29,1,25,28,15,16,4,3,5,14,17,24,27,7,22,2,6,13,18,12,11,20,9,31,23,19,8,21,10,32,30/E:(1,2)(4,5)(13,14)/rA:32nCCCCCCCNCOCCCCCCCCNCOCNCCCCCCSCS/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s18;s12s19;d20;s19;s22;s23;s24;d25;s23;s27;d28;s11;s8s30;d31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23N3O2S2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1753 |
Area: | 677.353 |
Solvation: | -2.75856 |
Coulombic: | -44.1399 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 461.601 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.06 |
LogP (Chemaxon): | 5.43 |
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
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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