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Chemical ID: 6157890
Chemical ID:
6157890
Name [?]:
3-(4-chlorophenyl)-N-(5-ethyl-4-phenyl-thiazol-2-yl)-prop-2-enamide
SMILES [?]:
CCc1c(nc(s1)NC(=O)C=Cc2ccc(cc2)Cl)c3ccccc3
InChi [?]:
InChI=1/C20H17ClN2OS/c1-2-17-19(15-6-4-3-5-7-15)23-20(25-17)22-18(24)13-10-14-8-11-16(21)12-9-14/h3-13H,2H2,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,23,22,24,21,25,14,18,12,15,17,11,13,20,16,3,9,4,6,19,8,5,10,7/E:(4,5)(6,7)(8,9)(11,12)/rA:25nCCCCNCSNCOCCCCCCCCClCCCCCC/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;w11;s12;s13;d14;s15;d16;d13s17;s16;s4;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClN2OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.1557 |
Area: | 566.463 |
Solvation: | -3.00592 |
Coulombic: | -29.689 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 368.881 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.83 |
LogP (Chemaxon): | 6.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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