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Chemical ID: 5538896
Chemical ID:
5538896
Name [?]:
3-ethyl-5-[(2-hydroxy-3-methoxy-phenyl)methylene]-2-phenylimino-thiazolidin-4-one
SMILES [?]:
CCN1C(=O)C(=Cc2cccc(c2O)OC)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C19H18N2O3S/c1-3-21-18(23)16(12-13-8-7-11-15(24-2)17(13)22)25-19(21)20-14-9-5-4-6-10-14/h4-12,22H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,16,2,23,22,24,10,9,21,25,11,7,8,20,12,6,13,4,18,19,3,14,5,15,17/E:(5,6)(9,10)/rA:25nCCNCOCCCCCCCCOOCSCNCCCCCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s13;s12;s15;s6;s3s17;w18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H18N2O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.31556 |
Area: | 533.943 |
Solvation: | -4.03301 |
Coulombic: | -49.3294 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 354.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.17 |
LogP (Chemaxon): | 4.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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