ChemDB: Chemical Search
Download
Chemical ID: 4862336
Chemical ID:
4862336
Name [?]:
2-(3-bromophenyl)amino-5-[(4-ethoxy-3-methoxy-phenyl)methylene]thiazol-4-one
SMILES [?]:
CCOc1ccc(cc1OC)C=C2C(=O)N=C(S2)Nc3cccc(c3)Br
InChi [?]:
InChI=1/C19H17BrN2O3S/c1-3-25-15-8-7-12(9-16(15)24-2)10-17-18(23)22-19(26-17)21-14-6-4-5-13(20)11-14/h4-11H,3H2,1-2H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,11,2,22,23,21,6,5,8,12,25,7,24,20,4,9,13,14,17,26,19,16,15,10,3,18/rA:26nCCOCCCCCCOCCCCONCSNCCCCCCBr/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s7;w12;s13;d14;s14;d16;s13s17;s17;s19;s20;d21;s22;d23;d20s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H17BrN2O3S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.69401 |
Area: | 596.188 |
Solvation: | -5.21067 |
Coulombic: | -43.5622 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 433.32 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.83 |
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 |
---|