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Chemical ID: 5438701
Chemical ID:
5438701
Name [?]:
N-[5-[(3,4-dichlorophenyl)methyl]thiazol-2-yl]-4-isopropoxy-benzamide
SMILES [?]:
CC(C)Oc1ccc(cc1)C(=O)Nc2ncc(s2)Cc3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C20H18Cl2N2O2S/c1-12(2)26-15-6-4-14(5-7-15)19(25)24-20-23-11-16(27-20)9-13-3-8-17(21)18(22)10-13/h3-8,10-12H,9H2,1-2H3,(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,3,21,7,9,6,10,22,19,25,16,2,20,8,5,17,23,24,11,14,27,26,15,13,12,4,18/E:(1,2)(4,5)(6,7)/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;s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18Cl2N2O2S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.1515 |
Area: | 648.923 |
Solvation: | -4.07162 |
Coulombic: | -35.9198 |
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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