ChemDB: Chemical Search
Download
Chemical ID: 6176389
Chemical ID:
6176389
Name [?]:
N-[(4-fluorophenyl)methyleneamino]-4-(4-methoxyphenyl)-3H-thiazol-2-imine
SMILES [?]:
COc1ccc(cc1)c2csc(=NN=Cc3ccc(cc3)F)[nH]2
InChi [?]:
InChI=1/C17H14FN3OS/c1-22-15-8-4-13(5-9-15)16-11-23-17(20-16)21-19-10-12-2-6-14(18)7-3-12/h2-11H,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,17,21,5,7,18,20,4,8,15,10,16,6,19,3,9,12,22,14,23,13,2,11/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCOCCCCCCCCSCNNCCCCCCCFN/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s10;s11;w12;s13;w14;s15;s16;d17;s18;d19;d16s20;s19;s9s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14FN3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.02406 |
Area: | 524.097 |
Solvation: | -4.07836 |
Coulombic: | -28.3291 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 2 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 327.377 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 5.88 |
LogP (Chemaxon): | 3.77 |
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 |
---|