Chemical ID: 6153000

CN1C(=O)CC(SC1=Nc2cccc(c2)C(F)(F)F)C(=O)Nc3ccc(cc3)Br
Chemical ID:
6153000
Name [?]:
N-(4-bromophenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILES [?]:
CN1C(=O)CC(SC1=Nc2cccc(c2)C(F)(F)F)C(=O)Nc3ccc(cc3)Br
InChi [?]:
InChI=1/C19H15BrF3N3O2S/c1-26-16(27)10-15(17(28)24-13-7-5-12(20)6-8-13)29-18(26)25-14-4-2-3-11(9-14)19(21,22)23/h2-9,15H,10H2,1H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,12,13,11,25,27,24,28,15,5,14,26,23,10,6,3,20,8,16,29,17,18,19,22,9,2,4,21,7/E:(5,6)(7,8)(21,22,23)/rA:29cCNCOCCSCNCCCCCCCFFFCONCCCCCCBr/rB:s1;s2;d3;s3;s5;s6;s2s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s16;s16;s16;s6;d20;s20;s22;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H15BrF3N3O2S
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:10.8534
Area:602.722
Solvation:-4.21471
Coulombic:-60.2088
Bond Count [?]
All:31
Single:22
Double:9
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:486.307
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.58
LogP (Chemaxon):5.55

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Descriptor Annotations

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