ChemDB: Chemical Search
Download
Chemical ID: 5665004
Chemical ID:
5665004
Name [?]:
4-bromo-N-ethyl-N-(4-methylbenzothiazol-2-yl)-benzamide
SMILES [?]:
CCN(c1nc2c(cccc2s1)C)C(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C17H15BrN2OS/c1-3-20(16(21)12-7-9-13(18)10-8-12)17-19-15-11(2)5-4-6-14(15)22-17/h4-10H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,13,2,9,8,10,17,21,18,20,7,16,19,11,6,14,4,22,5,3,15,12/E:(7,8)(9,10)/rA:22nCCNCNCCCCCCSCCOCCCCCCBr/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s4s11;s7;s3;d14;s14;s16;d17;s18;d19;d16s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15BrN2OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.3952 |
Area: | 506.274 |
Solvation: | -2.26161 |
Coulombic: | -25.2927 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 375.284 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.49 |
LogP (Chemaxon): | 5.51 |
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 |
---|