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Chemical ID: 4849410
Chemical ID:
4849410
Name [?]:
2-[4-chloro-3-(trifluoromethyl)phenyl]imino-N-(3,5-dichlorophenyl)-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CN1C(=O)CC(SC1=Nc2ccc(c(c2)C(F)(F)F)Cl)C(=O)Nc3cc(cc(c3)Cl)Cl
InChi [?]:
InChI=1/C19H13Cl3F3N3O2S/c1-28-16(29)8-15(17(30)26-12-5-9(20)4-10(21)6-12)31-18(28)27-11-2-3-14(22)13(7-11)19(23,24)25/h2-7,15H,8H2,1H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,11,12,27,25,29,15,5,26,28,10,24,14,13,6,3,21,8,16,31,30,20,17,18,19,23,9,2,4,22,7/E:(5,6)(9,10)(20,21)(23,24,25)/rA:31cCNCOCCSCNCCCCCCCFFFClCONCCCCCCClCl/rB:s1;s2;d3;s3;s5;s6;s2s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s16;s16;s16;s13;s6;d21;s21;s23;s24;d25;s26;d27;d24s28;s28;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H13Cl3F3N3O2S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.2005 |
Area: | 666.755 |
Solvation: | -4.46834 |
Coulombic: | -59.4182 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 510.745 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.65 |
LogP (Chemaxon): | 6.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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