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Chemical ID: 6616669
Chemical ID:
6616669
Name [?]:
2-(4-ethoxyphenyl)imino-3-ethyl-5-[(4-hydroxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
CCN1C(=O)C(=Cc2ccc(cc2)O)SC1=Nc3ccc(cc3)OCC
InChi [?]:
InChI=1/C20H20N2O3S/c1-3-22-19(24)18(13-14-5-9-16(23)10-6-14)26-20(22)21-15-7-11-17(12-8-15)25-4-2/h5-13,23H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,25,9,13,19,23,10,12,20,22,7,8,18,11,21,6,4,16,17,3,14,5,24,15/E:(5,6)(7,8)(9,10)(11,12)/rA:26nCCNCOCCCCCCCCOSCNCCCCCCOCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s11;s6;s3s15;w16;s17;s18;d19;s20;d21;d18s22;s21;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0141 |
Area: | 562.682 |
Solvation: | -4.05299 |
Coulombic: | -48.2111 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 368.45 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.59 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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