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Chemical ID: 6136962
Chemical ID:
6136962
Name [?]:
3-benzyl-N-(m-tolyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILES [?]:
Cc1cccc(c1)NC(=O)C2CC(=O)N(C(=Nc3cccc(c3)C(F)(F)F)S2)Cc4ccccc4
InChi [?]:
InChI=1/C26H22F3N3O2S/c1-17-7-5-11-20(13-17)30-24(34)22-15-23(33)32(16-18-8-3-2-4-9-18)25(35-22)31-21-12-6-10-19(14-21)26(27,28)29/h2-14,22H,15-16H2,1H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,33,32,34,4,20,3,31,35,21,5,19,7,23,12,29,2,30,22,6,18,11,13,9,16,24,25,26,27,8,17,15,14,10,28/E:(3,4)(8,9)(27,28,29)/rA:35cCCCCCCCNCOCCCONCNCCCCCCCFFFSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s22;s24;s24;s24;s11s16;s15;s29;s30;d31;s32;d33;d30s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H22F3N3O2S |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5654 |
Area: | 683.543 |
Solvation: | -4.52312 |
Coulombic: | -62.2545 |
Bond Count [?]
All: | 38 |
Single: | 26 |
Double: | 12 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 497.533 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.93 |
LogP (Chemaxon): | 7.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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