Chemical ID: 5544147

CCN1C(=O)CC(SC1=Nc2cccc(c2)C(F)(F)F)C(=O)Nc3ccccc3OC
Chemical ID:
5544147
Name [?]:
3-ethyl-N-(2-methoxyphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2cccc(c2)C(F)(F)F)C(=O)Nc3ccccc3OC
InChi [?]:
InChI=1/C21H20F3N3O3S/c1-3-27-18(28)12-17(19(29)26-15-9-4-5-10-16(15)30-2)31-20(27)25-14-8-6-7-13(11-14)21(22,23)24/h4-11,17H,3,12H2,1-2H3,(H,26,29)
InChi Info:
AuxInfo=1/1/N:1,31,2,26,27,13,14,12,25,28,16,6,15,11,24,29,7,4,21,9,17,18,19,20,10,23,3,5,22,30,8/E:(22,23,24)/rA:31cCCNCOCCSCNCCCCCCCFFFCONCCCCCCOC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s17;s17;s7;d21;s21;s23;s24;d25;s26;d27;d24s28;s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H20F3N3O3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:10.5763
Area:628.43
Solvation:-5.13441
Coulombic:-68.1431
Bond Count [?]
All:33
Single:24
Double:9
Rotors:7
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:451.463
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.12
LogP (Chemaxon):4.85

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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