ChemDB: Chemical Search
Download
Chemical ID: 6153000
Chemical ID:
6153000
Name [?]:
N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILES [?]:
CN1C(=O)CC(SC1=Nc2cccc(c2)C(F)(F)F)C(=O)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C19H15BrF3N3O2S/c1-26-16(27)10-15(17(28)24-13-7-5-12(20)6-8-13)29-18(26)25-14-4-2-3-11(9-14)19(21,22)23/h2-9,15H,10H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,12,13,11,25,27,24,28,15,5,14,26,23,10,6,3,20,8,16,29,17,18,19,22,9,2,4,21,7/E:(5,6)(7,8)(21,22,23)/rA:29cCNCOCCSCNCCCCCCCFFFCONCCCCCCBr/rB:s1;s2;d3;s3;s5;s6;s2s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s16;s16;s16;s6;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H15BrF3N3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.8534 |
Area: | 602.722 |
Solvation: | -4.21471 |
Coulombic: | -60.2088 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 486.307 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.58 |
LogP (Chemaxon): | 5.55 |
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 |
---|