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Chemical ID: 6845465
Chemical ID:
6845465
Name [?]:
5-[(3-chloro-4-methyl-phenyl)methyl]-2-[(6-methyl-1H-pyridin-2-yl)imino]thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1Cl)CC2C(=O)NC(=Nc3cccc([nH+]3)C)S2
InChi [?]:
InChI=1/C17H16ClN3OS/c1-10-6-7-12(8-13(10)18)9-14-16(22)21-17(23-14)20-15-5-3-4-11(2)19-15/h3-8,14H,9H2,1-2H3,(H,19,20,21,22)/p+1
InChi Info:
AuxInfo=1/1/N:1,22,18,19,17,3,4,6,9,2,20,5,7,10,16,11,14,8,21,15,13,12,23/rA:23cCCCCCCCClCCCONCNCCCCCN+CS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s20;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17ClN3OS+ |
All Atoms: | 40 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -18.8697 |
Area: | 550.665 |
Solvation: | -32.6364 |
Coulombic: | -21.2589 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 346.855 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.33 |
LogP (Chemaxon): | 4.94 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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