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Chemical ID: 6136956
Chemical ID:
6136956
Name [?]:
3-benzyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILES [?]:
c1ccc(cc1)CN2C(=O)CC(SC2=Nc3cccc(c3)C(F)(F)F)C(=O)N
InChi [?]:
InChI=1/C19H16F3N3O2S/c20-19(21,22)13-7-4-8-14(9-13)24-18-25(11-12-5-2-1-3-6-12)16(26)10-15(28-18)17(23)27/h1-9,15H,10-11H2,(H2,23,27)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,3,5,19,17,21,11,7,4,20,16,12,9,26,14,22,23,24,25,28,15,8,10,27,13/E:(2,3)(5,6)(20,21,22)/rA:28cCCCCCCCNCOCCSCNCCCCCCCFFFCON/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s8s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s22;s22;s12;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16F3N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.5751 |
Area: | 555.842 |
Solvation: | -4.32096 |
Coulombic: | -65.9266 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 407.411 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 2.41 |
LogP (Chemaxon): | 4.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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