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Chemical ID: 4161362
Chemical ID:
4161362
Name [?]:
2-(2,4-dimethylphenoxy)-N-[4-(4-phenylphenyl)thiazol-2-yl]-acetamide
SMILES [?]:
Cc1ccc(c(c1)C)OCC(=O)Nc2nc(cs2)c3ccc(cc3)c4ccccc4
InChi [?]:
InChI=1/C25H22N2O2S/c1-17-8-13-23(18(2)14-17)29-15-24(28)27-25-26-22(16-30-25)21-11-9-20(10-12-21)19-6-4-3-5-7-19/h3-14,16H,15H2,1-2H3,(H,26,27,28)
InChi Info:
AuxInfo=1/1/N:1,8,28,27,29,26,30,3,21,23,20,24,4,7,10,17,2,6,25,22,19,16,5,11,14,15,13,12,9,18/E:(4,5)(6,7)(9,10)(11,12)/rA:30nCCCCCCCCOCCONCNCCSCCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;s10;d11;s11;s13;d14;s15;d16;s14s17;s16;s19;d20;s21;d22;d19s23;s22;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7804 |
Area: | 665.192 |
Solvation: | -4.84943 |
Coulombic: | -36.6643 |
Bond Count [?]
All: | 33 |
Single: | 21 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 414.52 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 6.11 |
LogP (Chemaxon): | 6.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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