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Chemical ID: 4853065
Chemical ID:
4853065
Name [?]:
3-benzyl-N-ethyl-4-oxo-2-[4-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCNC(=O)C1CC(=O)N(C(=Nc2ccc(cc2)C(F)(F)F)S1)Cc3ccccc3
InChi [?]:
InChI=1/C21H20F3N3O2S/c1-2-25-19(29)17-12-18(28)27(13-14-6-4-3-5-7-14)20(30-17)26-16-10-8-15(9-11-16)21(22,23)24/h3-11,17H,2,12-13H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,2,28,27,29,26,30,15,17,14,18,7,24,25,16,13,6,8,4,11,19,20,21,22,3,12,10,9,5,23/E:(4,5)(6,7)(8,9)(10,11)(22,23,24)/rA:30cCCNCOCCCONCNCCCCCCCFFFSCCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;d8;s8;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s19;s19;s19;s6s11;s10;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20F3N3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.0352 |
Area: | 611.683 |
Solvation: | -4.25683 |
Coulombic: | -62.1325 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 1 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 435.464 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.35 |
LogP (Chemaxon): | 4.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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