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Chemical ID: 6153292
Chemical ID:
6153292
Name [?]:
N-(3-chloro-4-methyl-phenyl)-2-(3-chloro-4-methyl-phenyl)imino-3-ethyl-4-oxo-1,3-thiazinane-6-carboxamide
SMILES [?]:
CCN1C(=O)CC(SC1=Nc2ccc(c(c2)Cl)C)C(=O)Nc3ccc(c(c3)Cl)C
InChi [?]:
InChI=1/C21H21Cl2N3O2S/c1-4-26-19(27)11-18(20(28)24-14-7-5-12(2)16(22)9-14)29-21(26)25-15-8-6-13(3)17(23)10-15/h5-10,18H,4,11H2,1-3H3,(H,24,28)
InChi Info:
AuxInfo=1/1/N:1,29,18,2,24,13,23,12,27,16,6,25,14,22,11,26,15,7,4,19,9,28,17,21,10,3,5,20,8/rA:29cCCNCOCCSCNCCCCCCClCCONCCCCCCClC/rB:s1;s2;s3;d4;s4;s6;s7;s3s8;w9;s10;s11;d12;s13;d14;d11s15;s15;s14;s7;d19;s19;s21;s22;d23;s24;d25;d22s26;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H21Cl2N3O2S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 13.0141 |
Area: | 654.725 |
Solvation: | -3.35406 |
Coulombic: | -42.8529 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 450.382 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.98 |
LogP (Chemaxon): | 6.19 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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