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Chemical ID: 6152959
Chemical ID:
6152959
Name [?]:
N-(3,5-dichlorophenyl)-2-(3,5-dichlorophenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CN1C(=O)CC(SC1=Nc2cc(cc(c2)Cl)Cl)C(=O)Nc3cc(cc(c3)Cl)Cl
InChi [?]:
InChI=1/C18H13Cl4N3O2S/c1-25-16(26)8-15(17(27)23-13-4-9(19)2-10(20)5-13)28-18(25)24-14-6-11(21)3-12(22)7-14/h2-7,15H,8H2,1H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,24,13,22,26,11,15,5,23,25,12,14,21,10,6,3,18,8,28,27,17,16,20,9,2,4,19,7/E:(4,5)(6,7)(9,10)(11,12)(19,20)(21,22)/rA:28cCNCOCCSCNCCCCCCClClCONCCCCCCClCl/rB:s1;s2;d3;s3;s5;s6;s2s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s12;s6;d18;s18;s20;s21;d22;s23;d24;d21s25;s25;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13Cl4N3O2S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.2286 |
Area: | 667.075 |
Solvation: | -3.44831 |
Coulombic: | -42.17 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 477.192 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.35 |
LogP (Chemaxon): | 5.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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