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Chemical ID: 6153010
Chemical ID:
6153010
Name [?]:
N-(3-chloro-4-methyl-phenyl)-3-methyl-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
SMILES [?]:
Cc1ccc(cc1Cl)NC(=O)C2CC(=O)N(C(=Nc3cccc(c3)C(F)(F)F)S2)C
InChi [?]:
InChI=1/C20H17ClF3N3O2S/c1-11-6-7-14(9-15(11)21)25-18(29)16-10-17(28)27(2)19(30-16)26-13-5-3-4-12(8-13)20(22,23)24/h3-9,16H,10H2,1-2H3,(H,25,29)
InChi Info:
AuxInfo=1/1/N:1,30,21,22,20,3,4,24,6,13,2,23,19,5,7,12,14,10,17,25,8,26,27,28,9,18,16,15,11,29/E:(22,23,24)/rA:30cCCCCCCCClNCOCCCONCNCCCCCCCFFFSC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s10;s12;s13;d14;s14;s16;w17;s18;s19;d20;s21;d22;d19s23;s23;s25;s25;s25;s12s17;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClF3N3O2S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.4261 |
Area: | 625.045 |
Solvation: | -4.20006 |
Coulombic: | -60.477 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 455.882 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.63 |
LogP (Chemaxon): | 5.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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