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Chemical ID: 5427718
Chemical ID:
5427718
Name [?]:
N-(5-benzylthiazol-2-yl)-4-isopropoxy-benzamide
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)Nc2ncc(s2)Cc3ccccc3
InChi [?]:
InChI=1/C20H20N2O2S/c1-14(2)24-17-10-8-16(9-11-17)19(23)22-20-21-13-18(25-20)12-15-6-4-3-5-7-15/h3-11,13-14H,12H2,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,3,23,22,24,21,25,7,9,6,10,19,16,2,20,8,5,17,11,14,15,13,12,4,18/E:(1,2)(4,5)(6,7)(8,9)(10,11)/rA:25nCCCOCCCCCCCONCNCCSCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;d14;s15;d16;s14s17;s17;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H20N2O2S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7026 |
Area: | 587.026 |
Solvation: | -3.97305 |
Coulombic: | -35.7649 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 352.451 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.74 |
LogP (Chemaxon): | 4.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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