Chemical ID: 4850961

CCN1C(=O)CC(SC1=Nc2ccc(c(c2)C(F)(F)F)Cl)C(=O)Nc3ccccc3
Chemical ID:
4850961
Name [?]:
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-3-ethyl-4-oxo-N-phenyl-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(c(c2)C(F)(F)F)Cl)C(=O)Nc3ccccc3
InChi [?]:
InChI=1/C20H17ClF3N3O2S/c1-2-27-17(28)11-16(18(29)25-12-6-4-3-5-7-12)30-19(27)26-13-8-9-15(21)14(10-13)20(22,23)24/h3-10,16H,2,11H2,1H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,2,28,27,29,26,30,12,13,16,6,25,11,15,14,7,4,22,9,17,21,18,19,20,24,10,3,5,23,8/E:(4,5)(6,7)(22,23,24)/rA:30cCCNCOCCSCNCCCCCCCFFFClCONCCCCCC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s17;s17;s17;s14;s7;d22;s22;s24;s25;d26;s27;d28;d25s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H17ClF3N3O2S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:1
ZAP Information [?]
Total:11.0205
Area:619.299
Solvation:-4.46194
Coulombic:-59.8622
Bond Count [?]
All:32
Single:23
Double:9
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:455.882
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.83
LogP (Chemaxon):5.62

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Descriptor Annotations

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