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Chemical ID: 7140161
Chemical ID:
7140161
Name [?]:
5-[(3,4-dimethoxyphenyl)methylene]-2-(4-ethylphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)OC)OC)S2
InChi [?]:
InChI=1/C20H20N2O3S/c1-4-13-5-8-15(9-6-13)21-20-22-19(23)18(26-20)12-14-7-10-16(24-2)17(11-14)25-3/h5-12H,4H2,1-3H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,25,23,2,4,8,17,5,7,18,21,15,3,16,6,19,20,14,12,10,9,11,13,24,22,26/E:(5,6)(8,9)/rA:26nCCCCCCCCNCNCOCCCCCCCCOCOCS/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;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O3S |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.28188 |
Area: | 586.61 |
Solvation: | -5.38337 |
Coulombic: | -43.2436 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.45 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.55 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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