Chemical ID: 4843404

COc1cccc(c1)NC(=O)C2CC(=O)N(C(=Nc3ccc(cc3)C(F)(F)F)S2)Cc4ccccc4
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue