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Chemical ID: 6213728
Chemical ID:
6213728
Name [?]:
5-[(3,4-dimethoxyphenyl)methylene]-2-(4-ethoxyphenyl)amino-thiazol-4-one
SMILES [?]:
CCOc1ccc(cc1)NC2=NC(=O)C(=Cc3ccc(c(c3)OC)OC)S2
InChi [?]:
InChI=1/C20H20N2O4S/c1-4-26-15-8-6-14(7-9-15)21-20-22-19(23)18(27-20)12-13-5-10-16(24-2)17(11-13)25-3/h5-12H,4H2,1-3H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,26,24,2,18,6,8,5,9,19,22,16,17,7,4,20,21,15,13,11,10,12,14,25,23,3,27/E:(6,7)(8,9)/rA:27nCCOCCCCCCNCNCOCCCCCCCCOCOCS/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d13;s13;w15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s25;s11s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O4S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.49615 |
Area: | 603.197 |
Solvation: | -6.58378 |
Coulombic: | -49.9577 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 384.45 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.25 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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