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Chemical ID: 4819666
Chemical ID:
4819666
Name [?]:
5-[(3,4-dichlorophenyl)methyl]-2-[(6-methyl-2-pyridyl)imino]thiazolidin-4-one
SMILES [?]:
Cc1cccc(n1)N=C2NC(=O)C(S2)Cc3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C16H13Cl2N3OS/c1-9-3-2-4-14(19-9)20-16-21-15(22)13(23-16)8-10-5-6-11(17)12(18)7-10/h2-7,13H,8H2,1H3,(H,19,20,21,22)
InChi Info:
AuxInfo=1/1/N:1,4,3,5,17,18,21,15,2,16,19,20,13,6,11,9,23,22,7,8,10,12,14/rA:23cCCCCCCNNCNCOCSCCCCCCCClCl/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;s9s13;s13;s15;s16;d17;s18;d19;d16s20;s20;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13Cl2N3OS |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.5383 |
Area: | 552.299 |
Solvation: | -2.26922 |
Coulombic: | -34.302 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 366.265 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.72 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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