Chemical ID: 6136956

c1ccc(cc1)CN2C(=O)CC(SC2=Nc3cccc(c3)C(F)(F)F)C(=O)N
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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