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Chemical ID: 6468622
Chemical ID:
6468622
Name [?]:
5-[(3-ethoxy-4-methoxy-phenyl)methylene]-2-phenylimino-3-propyl-thiazolidin-4-one
SMILES [?]:
CCCN1C(=O)C(=Cc2ccc(c(c2)OCC)OC)SC1=Nc3ccccc3
InChi [?]:
InChI=1/C22H24N2O3S/c1-4-13-24-21(25)20(28-22(24)23-17-9-7-6-8-10-17)15-16-11-12-18(26-3)19(14-16)27-5-2/h6-12,14-15H,4-5,13H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,17,19,2,16,26,25,27,24,28,10,11,3,14,8,9,23,12,13,7,5,21,22,4,6,18,15,20/E:(7,8)(9,10)/rA:28nCCCNCOCCCCCCCCOCCOCSCNCCCCCC/rB:s1;s2;s3;s4;d5;s5;w7;s8;s9;d10;s11;d12;d9s13;s13;s15;s16;s12;s18;s7;s4s20;w21;s22;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N2O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.89912 |
Area: | 601.28 |
Solvation: | -5.13289 |
Coulombic: | -40.1817 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 396.504 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.0 |
LogP (Chemaxon): | 5.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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