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Chemical ID: 7140222
Chemical ID:
7140222
Name [?]:
5-[(4-ethoxy-3-methoxy-phenyl)methylene]-2-(4-ethylphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)OC)OCC)S2
InChi [?]:
InChI=1/C21H22N2O3S/c1-4-14-6-9-16(10-7-14)22-21-23-20(24)19(27-21)13-15-8-11-17(26-5-2)18(12-15)25-3/h6-13H,4-5H2,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,26,23,2,25,4,8,17,5,7,18,21,15,3,16,6,19,20,14,12,10,9,11,13,22,24,27/E:(6,7)(9,10)/rA:27nCCCCCCCCNCNCOCCCCCCCCOCOCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s25;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O3S |
All Atoms: | 49 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0003 |
Area: | 611.939 |
Solvation: | -5.2982 |
Coulombic: | -43.5061 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 382.477 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.98 |
LogP (Chemaxon): | 5.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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