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Chemical ID: 6357817
Chemical ID:
6357817
Name [?]:
N-[4-(2,4-dichlorophenyl)thiazol-2-yl]-3-(4-isopropylphenyl)-prop-2-enamide
SMILES [?]:
CC(C)c1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C21H18Cl2N2OS/c1-13(2)15-6-3-14(4-7-15)5-10-20(26)25-21-24-19(12-27-21)17-9-8-16(22)11-18(17)23/h3-13H,1-2H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,3,6,8,10,5,9,22,21,11,24,18,2,7,4,23,20,25,17,12,15,27,26,16,14,13,19/E:(1,2)(3,4)(6,7)/rA:27nCCCCCCCCCCCCONCNCCSCCCCCCClCl/rB:s1;s2;s2;s4;d5;s6;d7;d4s8;s7;w10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H18Cl2N2OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.5523 |
Area: | 621.14 |
Solvation: | -2.9762 |
Coulombic: | -29.4634 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 417.352 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.75 |
LogP (Chemaxon): | 7.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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