ChemDB: Chemical Search
Download
Chemical ID: 6463820
Chemical ID:
6463820
Name [?]:
2-(4-fluorophenyl)amino-5-[(4-methoxyphenyl)methylene]thiazol-4-one
SMILES [?]:
COc1ccc(cc1)C=C2C(=O)N=C(S2)Nc3ccc(cc3)F
InChi [?]:
InChI=1/C17H13FN2O2S/c1-22-14-8-2-11(3-9-14)10-15-16(21)20-17(23-15)19-13-6-4-12(18)5-7-13/h2-10H,1H3,(H,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,5,7,19,21,18,22,4,8,9,6,20,17,3,10,11,14,23,16,13,12,2,15/E:(2,3)(4,5)(6,7)(8,9)/rA:23nCOCCCCCCCCCONCSNCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;d11;s11;d13;s10s14;s14;s16;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13FN2O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.68808 |
Area: | 508.605 |
Solvation: | -4.02706 |
Coulombic: | -40.2427 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 328.362 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.43 |
LogP (Chemaxon): | 4.09 |
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 |
---|