ChemDB: Chemical Search
Download
Chemical ID: 6851704
Chemical ID:
6851704
Name [?]:
3-(3-bromo-4-methoxy-phenyl)-N-[4-(2-chlorophenyl)thiazol-2-yl]-prop-2-enamide
SMILES [?]:
COc1ccc(cc1Br)C=CC(=O)Nc2nc(cs2)c3ccccc3Cl
InChi [?]:
InChI=1/C19H14BrClN2O2S/c1-25-17-8-6-12(10-14(17)20)7-9-18(24)23-19-22-16(11-26-19)13-4-2-3-5-15(13)21/h2-11H,1H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,22,23,21,24,5,10,4,11,7,18,6,20,8,25,17,3,12,15,9,26,16,14,13,2,19/rA:26nCOCCCCCCBrCCCONCNCCSCCCCCCCl/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;w10;s11;d12;s12;s14;d15;s16;d17;s15s18;s17;s20;d21;s22;d23;d20s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14BrClN2O2S |
All Atoms: | 40 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4682 |
Area: | 582.747 |
Solvation: | -4.10051 |
Coulombic: | -35.8502 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 449.749 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.44 |
LogP (Chemaxon): | 6.09 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|