Chemical ID: 6877580

CCCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc(cc3Cl)Cl
Chemical ID:
6877580
Name [?]:
N-[4-(2,4-dichlorophenyl)thiazol-2-yl]-3-(4-propoxyphenyl)-prop-2-enamide
SMILES [?]:
CCCOc1ccc(cc1)C=CC(=O)Nc2nc(cs2)c3ccc(cc3Cl)Cl
InChi [?]:
InChI=1/C21H18Cl2N2O2S/c1-2-11-27-16-7-3-14(4-8-16)5-10-20(26)25-21-24-19(13-28-21)17-9-6-15(22)12-18(17)23/h3-10,12-13H,2,11H2,1H3,(H,24,25,26)
InChi Info:
AuxInfo=1/1/N:1,2,7,9,11,23,6,10,22,12,3,25,19,8,24,5,21,26,18,13,16,28,27,17,15,14,4,20/E:(3,4)(7,8)/rA:28nCCCOCCCCCCCCCONCNCCSCCCCCCClCl/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;w11;s12;d13;s13;s15;d16;s17;d18;s16s19;s18;s21;d22;s23;d24;d21s25;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18Cl2N2O2S
All Atoms:46
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:12.1366
Area:648.403
Solvation:-4.0735
Coulombic:-36.2205
Bond Count [?]
All:30
Single:20
Double:10
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:433.351
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:6.04
LogP (Chemaxon):6.63

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue