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Chemical ID: 7140236
Chemical ID:
7140236
Name [?]:
5-[(4-ethoxy-3-methoxy-phenyl)methylene]-2-(2-naphthylimino)thiazolidin-4-one
SMILES [?]:
CCOc1ccc(cc1OC)C=C2C(=O)NC(=Nc3ccc4ccccc4c3)S2
InChi [?]:
InChI=1/C23H20N2O3S/c1-3-28-19-11-8-15(12-20(19)27-2)13-21-22(26)25-23(29-21)24-18-10-9-16-6-4-5-7-17(16)14-18/h4-14H,3H2,1-2H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,11,2,24,25,23,26,6,21,20,5,8,12,28,7,22,27,19,4,9,13,14,17,18,16,15,10,3,29/rA:29nCCOCCCCCCOCCCCONCNCCCCCCCCCCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;d14;s14;s16;w17;s18;s19;d20;s21;s22;d23;s24;d25;d22s26;d19s27;s13s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20N2O3S |
All Atoms: | 49 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1056 |
Area: | 623.344 |
Solvation: | -5.47803 |
Coulombic: | -44.0342 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 404.483 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.34 |
LogP (Chemaxon): | 5.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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