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Chemical ID: 4105086
Chemical ID:
4105086
Name [?]:
2-(2-bromo-4-methyl-phenoxy)-N-[4-(p-tolyl)thiazol-2-yl]-acetamide
SMILES [?]:
Cc1ccc(cc1)c2csc(n2)NC(=O)COc3ccc(cc3Br)C
InChi [?]:
InChI=1/C19H17BrN2O2S/c1-12-3-6-14(7-4-12)16-11-25-19(21-16)22-18(23)10-24-17-8-5-13(2)9-15(17)20/h3-9,11H,10H2,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,25,3,7,20,4,6,19,22,16,9,2,21,5,23,8,18,14,11,24,12,13,15,17,10/E:(3,4)(6,7)/rA:25nCCCCCCCCCSCNNCOCOCCCCCCBrC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;s10;s8d11;s11;s13;d14;s14;s16;s17;s18;d19;s20;d21;d18s22;s23;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17BrN2O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0553 |
Area: | 591.172 |
Solvation: | -4.72397 |
Coulombic: | -34.9337 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 417.321 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.18 |
LogP (Chemaxon): | 5.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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