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Chemical ID: 6153335
Chemical ID:
6153335
Name [?]:
N-(3-chloro-4-methyl-phenyl)-2-(3,5-dichloro-4-hydroxy-phenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2cc(c(c(c2)Cl)O)Cl)C(=O)Nc3ccc(c(c3)Cl)C
InChi [?]:
InChI=1/C20H18Cl3N3O3S/c1-3-26-17(27)9-16(19(29)24-11-5-4-10(2)13(21)6-11)30-20(26)25-12-7-14(22)18(28)15(23)8-12/h4-8,16,28H,3,9H2,1-2H3,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,30,2,25,24,28,12,16,6,26,23,11,27,13,15,7,4,14,20,9,29,19,17,22,10,3,5,18,21,8/E:(7,8)(14,15)(22,23)/rA:30cCCNCOCCSCNCCCCCCClOClCONCCCCCCClC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s14;s13;s7;d20;s20;s22;s23;d24;s25;d26;d23s27;s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18Cl3N3O3S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.4892 |
Area: | 679.694 |
Solvation: | -4.50316 |
Coulombic: | -57.6678 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 486.799 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 3.97 |
LogP (Chemaxon): | 5.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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