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Chemical ID: 4853852
Chemical ID:
4853852
Name [?]:
N-(4-chlorophenyl)-2-(3,5-dichloro-4-hydroxy-phenyl)imino-3-methyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CN1C(=O)CC(SC1=Nc2cc(c(c(c2)Cl)O)Cl)C(=O)Nc3ccc(cc3)Cl
InChi [?]:
InChI=1/C18H14Cl3N3O3S/c1-24-15(25)8-14(17(27)22-10-4-2-9(19)3-5-10)28-18(24)23-11-6-12(20)16(26)13(21)7-11/h2-7,14,26H,8H2,1H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,24,26,23,27,11,15,5,25,22,10,12,14,6,3,13,19,8,28,18,16,21,9,2,4,17,20,7/E:(2,3)(4,5)(6,7)(12,13)(20,21)/rA:28cCNCOCCSCNCCCCCCClOClCONCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;s2s7;w8;s9;s10;d11;s12;d13;d10s14;s14;s13;s12;s6;d19;s19;s21;s22;d23;s24;d25;d22s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14Cl3N3O3S |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5254 |
Area: | 641.317 |
Solvation: | -4.50757 |
Coulombic: | -57.4599 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 458.746 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.32 |
LogP (Chemaxon): | 5.14 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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