Chemical ID: 6845465

Cc1ccc(cc1Cl)CC2C(=O)NC(=Nc3cccc([nH+]3)C)S2
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

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Descriptor Annotations

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