ChemDB: Chemical Search
Download
Chemical ID: 6272604
Chemical ID:
6272604
Name [?]:
N-[6-bromo-3-(2-ethoxyethyl)benzothiazol-2-ylidene]-3-(4-nitrophenyl)-prop-2-enamide
SMILES [?]:
CCOCCn1c2ccc(cc2sc1=NC(=O)C=Cc3ccc(cc3)[N+](=O)[O-])Br
InChi [?]:
InChI=1/C20H18BrN3O4S/c1-2-28-12-11-23-17-9-6-15(21)13-18(17)29-20(23)22-19(25)10-5-14-3-7-16(8-4-14)24(26)27/h3-10,13H,2,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,21,25,19,9,22,24,8,18,5,4,11,20,10,23,7,12,16,14,29,15,6,26,17,27,28,3,13/E:(3,4)(7,8)(26,27)/CRV:24.5/rA:29nCCOCCNCCCCCCSCNCOCCCCCCCCN+OO-Br/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s12;s6s13;w14;s15;d16;s16;w18;s19;s20;d21;s22;d23;d20s24;s23;d26;s26;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrN3O4S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.21062 |
Area: | 618.834 |
Solvation: | -8.26023 |
Coulombic: | -45.1313 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 476.345 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 4.92 |
LogP (Chemaxon): | 6.14 |
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 |
---|