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Chemical ID: 5463513
Chemical ID:
5463513
Name [?]:
4-butoxy-N-[5-[(2-chlorophenyl)methyl]thiazol-2-yl]-benzamide
SMILES [?]:
CCCCOc1ccc(cc1)C(=O)Nc2ncc(s2)Cc3ccccc3Cl
InChi [?]:
InChI=1/C21H21ClN2O2S/c1-2-3-12-26-17-10-8-15(9-11-17)20(25)24-21-23-14-18(27-21)13-16-6-4-5-7-19(16)22/h4-11,14H,2-3,12-13H2,1H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,2,3,23,24,22,25,8,10,7,11,4,20,17,9,21,6,18,26,12,15,27,16,14,13,5,19/E:(8,9)(10,11)/rA:27nCCCCOCCCCCCCONCNCCSCCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s9;d12;s12;s14;d15;s16;d17;s15s18;s18;s20;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21ClN2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.9467 |
Area: | 639.223 |
Solvation: | -4.03388 |
Coulombic: | -36.4234 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 400.922 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.83 |
LogP (Chemaxon): | 5.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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