ChemDB: Chemical Search
Download
Chemical ID: 5940313
Chemical ID:
5940313
Name [?]:
N-[4-(2-allylaminothiazol-4-yl)phenyl]-4-fluoro-benzamide
SMILES [?]:
C=CCNc1nc(cs1)c2ccc(cc2)NC(=O)c3ccc(cc3)F
InChi [?]:
InChI=1/C19H16FN3OS/c1-2-11-21-19-23-17(12-25-19)13-5-9-16(10-6-13)22-18(24)14-3-7-15(20)8-4-14/h2-10,12H,1,11H2,(H,21,23)(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,20,24,11,15,21,23,12,14,3,8,10,19,22,13,7,17,5,25,4,16,6,18,9/E:(3,4)(5,6)(7,8)(9,10)/rA:25nCCCNCNCCSCCCCCCNCOCCCCCCF/rB:d1;s2;s3;s4;d5;s6;d7;s5s8;s7;s10;d11;s12;d13;d10s14;s13;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16FN3OS |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9562 |
Area: | 576.547 |
Solvation: | -3.45747 |
Coulombic: | -45.6434 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 353.414 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 4.25 |
LogP (Chemaxon): | 4.9 |
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 |
---|