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Chemical ID: 5438231
Chemical ID:
5438231
Name [?]:
N-[5-[(2,3-dichlorophenyl)methyl]thiazol-2-yl]-4-isopropoxy-benzamide
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)Nc2ncc(s2)Cc3cccc(c3Cl)Cl
InChi [?]:
InChI=1/C20H18Cl2N2O2S/c1-12(2)26-15-8-6-13(7-9-15)19(25)24-20-23-11-16(27-20)10-14-4-3-5-17(21)18(14)22/h3-9,11-12H,10H2,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,22,21,23,7,9,6,10,19,16,2,8,20,5,17,24,25,11,14,27,26,15,13,12,4,18/E:(1,2)(6,7)(8,9)/rA:27nCCCOCCCCCCCONCNCCSCCCCCCCClCl/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;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18Cl2N2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.7569 |
Area: | 631.208 |
Solvation: | -4.02336 |
Coulombic: | -36.0396 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 421.341 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.99 |
LogP (Chemaxon): | 5.58 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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