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Chemical ID: 5613555
Chemical ID:
5613555
Name [?]:
2-(2,4-dimethylphenyl)amino-5-[(4-tert-butylphenyl)methylene]thiazol-4-one
SMILES [?]:
Cc1ccc(c(c1)C)NC2=NC(=O)C(=Cc3ccc(cc3)C(C)(C)C)S2
InChi [?]:
InChI=1/C22H24N2OS/c1-14-6-11-18(15(2)12-14)23-21-24-20(25)19(26-21)13-16-7-9-17(10-8-16)22(3,4)5/h6-13H,1-5H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,8,23,24,25,3,17,21,18,20,4,7,15,2,6,16,19,5,14,12,10,22,9,11,13,26/E:(3,4,5)(7,8)(9,10)/rA:26nCCCCCCCCNCNCOCCCCCCCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;s22;s22;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H24N2OS |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7289 |
Area: | 585.677 |
Solvation: | -1.91303 |
Coulombic: | -31.4589 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 364.505 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.83 |
LogP (Chemaxon): | 6.77 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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