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Chemical ID: 6467825
Chemical ID:
6467825
Name [?]:
2-[2-[[2-(4-ethoxyphenyl)imino-3-ethyl-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetonitrile
SMILES [?]:
CCN1C(=O)C(=Cc2ccccc2OCC#N)SC1=Nc3ccc(cc3)OCC
InChi [?]:
InChI=1/C22H21N3O3S/c1-3-25-21(26)20(15-16-7-5-6-8-19(16)28-14-13-23)29-22(25)24-17-9-11-18(12-10-17)27-4-2/h5-12,15H,3-4,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,29,2,28,10,11,9,12,22,26,23,25,16,15,7,8,21,24,13,6,4,19,17,20,3,5,27,14,18/E:(9,10)(11,12)/rA:29nCCNCOCCCCCCCCOCCNSCNCCCCCCOCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s13;s14;s15;t16;s6;s3s18;w19;s20;s21;d22;s23;d24;d21s25;s24;s27;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21N3O3S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9658 |
Area: | 633.127 |
Solvation: | -4.86239 |
Coulombic: | -42.853 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 407.487 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 3.4 |
LogP (Chemaxon): | 4.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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