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Chemical ID: 4861538
Chemical ID:
4861538
Name [?]:
5-[(4-allyloxyphenyl)methylene]-2-(3,4-dimethylphenyl)amino-thiazol-4-one
SMILES [?]:
Cc1ccc(cc1C)NC2=NC(=O)C(=Cc3ccc(cc3)OCC=C)S2
InChi [?]:
InChI=1/C21H20N2O2S/c1-4-11-25-18-9-6-16(7-10-18)13-19-20(24)23-21(26-19)22-17-8-5-14(2)15(3)12-17/h4-10,12-13H,1,11H2,2-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:25,1,8,24,3,17,21,4,18,20,23,6,15,2,7,16,5,19,14,12,10,9,11,13,22,26/E:(6,7)(9,10)/rA:26nCCCCCCCCNCNCOCCCCCCCCOCCCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;d24;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5634 |
Area: | 595.607 |
Solvation: | -3.32678 |
Coulombic: | -38.7666 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.462 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.76 |
LogP (Chemaxon): | 5.63 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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