ChemDB: Chemical Search
Download
Chemical ID: 4843404
Chemical ID:
4843404
Name [?]:
3-benzyl-N-(3-methoxyphenyl)-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILES [?]:
COc1cccc(c1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)C(F)(F)F)S2)Cc4ccccc4
InChi [?]:
InChI=1/C26H22F3N3O3S/c1-35-21-9-5-8-20(14-21)30-24(34)22-15-23(33)32(16-17-6-3-2-4-7-17)25(36-22)31-19-12-10-18(11-13-19)26(27,28)29/h2-14,22H,15-16H2,1H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,34,33,35,5,32,36,6,4,21,23,20,24,8,13,30,31,22,19,7,3,12,14,10,17,25,26,27,28,9,18,16,15,11,2,29/E:(3,4)(6,7)(10,11)(12,13)(27,28,29)/rA:36cCOCCCCCCNCOCCCONCNCCCCCCCFFFSCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s22;s25;s25;s25;s12s17;s16;s30;s31;d32;s33;d34;d31s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22F3N3O3S |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7504 |
Area: | 701.136 |
Solvation: | -5.77795 |
Coulombic: | -68.9646 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 513.533 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.41 |
LogP (Chemaxon): | 6.28 |
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 |
---|