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Chemical ID: 7142550
Chemical ID:
7142550
Name [?]:
1-acetyl-3-[3-(2-ethylphenyl)-4-oxo-2-thioxo-thiazolidin-5-ylidene]-indolin-2-one
SMILES [?]:
CCc1ccccc1N2C(=O)C(=C3c4ccccc4N(C3=O)C(=O)C)SC2=S
InChi [?]:
InChI=1/C21H16N2O3S2/c1-3-13-8-4-6-10-15(13)23-20(26)18(28-21(23)27)17-14-9-5-7-11-16(14)22(12(2)24)19(17)25/h4-11H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,25,2,5,16,6,17,4,15,7,18,23,3,14,8,19,13,12,21,10,27,20,9,24,22,11,28,26/rA:28nCCCCCCCCNCOCCCCCCCCNCOCOCSCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;w12;s13;s14;d15;s16;d17;d14s18;s19;s13s20;d21;s20;d23;s23;s12;s9s26;d27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16N2O3S2 |
All Atoms: | 44 |
Heavy Atoms: | 28 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 11.7413 |
Area: | 567.456 |
Solvation: | -2.44509 |
Coulombic: | -44.4382 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 3 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 2.96 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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