ChemDB: Chemical Search
Download
Chemical ID: 6276698
Chemical ID:
6276698
Name [?]:
N-(6-acetamido-3-prop-2-ynyl-benzothiazol-2-ylidene)-3-bromo-benzamide
SMILES [?]:
CC(=O)Nc1ccc2c(c1)sc(=NC(=O)c3cccc(c3)Br)n2CC#C
InChi [?]:
InChI=1/C19H14BrN3O2S/c1-3-9-23-16-8-7-15(21-12(2)24)11-17(16)26-19(23)22-18(25)13-5-4-6-14(20)10-13/h1,4-8,10-11H,9H2,2H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:26,1,25,18,17,19,6,7,24,21,10,2,16,20,5,8,9,14,12,22,4,13,23,3,15,11/rA:26nCCONCCCCCCSCNCOCCCCCCBrNCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;w12;s13;d14;s14;s16;d17;s18;d19;d16s20;s20;s8s12;s23;s24;t25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H14BrN3O2S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6378 |
Area: | 598.512 |
Solvation: | -3.32496 |
Coulombic: | -45.7927 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 428.303 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.17 |
LogP (Chemaxon): | 5.01 |
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 |
---|