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Chemical ID: 5940198
Chemical ID:
5940198
Name [?]:
3-chloro-2,2-dimethyl-N-[3-[2-(m-tolylamino)thiazol-4-yl]phenyl]-propanamide
SMILES [?]:
Cc1cccc(c1)Nc2nc(cs2)c3cccc(c3)NC(=O)C(C)(C)CCl
InChi [?]:
InChI=1/C21H22ClN3OS/c1-14-6-4-8-16(10-14)24-20-25-18(12-27-20)15-7-5-9-17(11-15)23-19(26)21(2,3)13-22/h4-12H,13H2,1-3H3,(H,23,26)(H,24,25)
InChi Info:
AuxInfo=1/1/N:1,24,25,4,16,3,15,5,17,7,19,12,26,2,14,6,18,11,21,9,23,27,20,8,10,22,13/E:(2,3)/rA:27nCCCCCCCNCNCCSCCCCCCNCOCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d11;s9s12;s11;s14;d15;s16;d17;d14s18;s18;s20;d21;s21;s23;s23;s23;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22ClN3OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7081 |
Area: | 623.358 |
Solvation: | -2.87583 |
Coulombic: | -40.1224 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 399.938 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.85 |
LogP (Chemaxon): | 6.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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