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Chemical ID: 7140731
Chemical ID:
7140731
Name [?]:
2-(2-ethoxyphenyl)imino-5-[(1-methylindol-3-yl)methylene]thiazolidin-4-one
SMILES [?]:
CCOc1ccccc1N=C2NC(=O)C(=Cc3cn(c4c3cccc4)C)S2
InChi [?]:
InChI=1/C21H19N3O2S/c1-3-26-18-11-7-5-9-16(18)22-21-23-20(25)19(27-21)12-14-13-24(2)17-10-6-4-8-15(14)17/h4-13H,3H2,1-2H3,(H,22,23,25)
InChi Info:
AuxInfo=1/1/N:1,26,2,23,7,24,6,22,8,25,5,16,18,17,21,9,20,4,15,13,11,10,12,19,14,3,27/rA:27nCCOCCCCCCNCNCOCCCCNCCCCCCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;w10;s11;s12;d13;s13;w15;s16;d17;s18;s19;s17s20;d21;s22;d23;d20s24;s19;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19N3O2S |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5418 |
Area: | 588.52 |
Solvation: | -4.17123 |
Coulombic: | -42.0999 |
Bond Count [?]
All: | 30 |
Single: | 20 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 377.461 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.8 |
LogP (Chemaxon): | 5.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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