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Chemical ID: 4865479
Chemical ID:
4865479
Name [?]:
2-(2,4-dimethylphenyl)amino-5-(2-methyl-3-phenyl-prop-2-enylidene)-thiazol-4-one
SMILES [?]:
Cc1ccc(c(c1)C)NC2=NC(=O)C(=CC(=Cc3ccccc3)C)S2
InChi [?]:
InChI=1/C21H20N2OS/c1-14-9-10-18(16(3)11-14)22-21-23-20(24)19(25-21)13-15(2)12-17-7-5-4-6-8-17/h4-13H,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,24,8,21,20,22,19,23,3,4,7,17,15,2,16,6,18,5,14,12,10,9,11,13,25/E:(5,6)(7,8)/rA:25nCCCCCCCCNCNCOCCCCCCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;d12;s12;w14;s15;w16;s17;s18;d19;s20;d21;d18s22;s16;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.0925 |
Area: | 559.873 |
Solvation: | -1.9043 |
Coulombic: | -31.6865 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 348.462 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.85 |
LogP (Chemaxon): | 5.82 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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