ChemDB: Chemical Search
Download
Chemical ID: 6595041
Chemical ID:
6595041
Name [?]:
3-(1,4-dimethylpentyl)-4-(4-fluorophenyl)-N-(4-methoxyphenyl)-thiazol-2-imine
SMILES [?]:
CC(C)CCC(C)n1c(csc1=Nc2ccc(cc2)OC)c3ccc(cc3)F
InChi [?]:
InChI=1/C23H27FN2OS/c1-16(2)5-6-17(3)26-22(18-7-9-19(24)10-8-18)15-28-23(26)25-20-11-13-21(27-4)14-12-20/h7-17H,5-6H2,1-4H3
InChi Info:
AuxInfo=1/0/N:1,3,7,21,4,5,23,27,24,26,15,19,16,18,10,2,6,22,25,14,17,9,12,28,13,8,20,11/E:(1,2)(7,8)(9,10)(11,12)(13,14)/rA:28cCCCCCCCNCCSCNCCCCCCOCCCCCCCF/rB:s1;s2;s2;s4;s5;s6;s6;s8;d9;s10;s8s11;w12;s13;s14;d15;s16;d17;d14s18;s17;s20;s9;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H27FN2OS |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3957 |
Area: | 566.03 |
Solvation: | -3.75509 |
Coulombic: | -26.6266 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 398.538 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 7.72 |
LogP (Chemaxon): | 7.36 |
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 |
---|