ChemDB: Chemical Search
Download
Chemical ID: 5768712
Chemical ID:
5768712
Name [?]:
3,7-dimethyloct-6-enyl 4-benzothiazol-2-ylamino-4-oxo-butanoate
SMILES [?]:
CC(CCC=C(C)C)CCOC(=O)CCC(=O)Nc1nc2ccccc2s1
InChi [?]:
InChI=1/C21H28N2O3S/c1-15(2)7-6-8-16(3)13-14-26-20(25)12-11-19(24)23-21-22-17-9-4-5-10-18(17)27-21/h4-5,7,9-10,16H,6,8,11-14H2,1-3H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:7,8,1,23,24,4,5,3,22,25,15,14,9,10,6,2,21,26,16,12,19,20,18,17,13,11,27/E:(1,2)/rA:27cCCCCCCCCCCOCOCCCONCNCCCCCCS/rB:s1;s2;s3;s4;d5;s6;s6;s2;s9;s10;s11;d12;s12;s14;s15;d16;s16;s18;d19;s20;s21;d22;s23;d24;d21s25;s19s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H28N2O3S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2793 |
Area: | 672.774 |
Solvation: | -3.54005 |
Coulombic: | -45.4057 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 388.525 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.66 |
LogP (Chemaxon): | 5.25 |
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 |
---|