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Chemical ID: 7191908
Chemical ID:
7191908
Name [?]:
2-(o-tolylimino)-5-(1H-pyridin-5-ylmethylene)thiazolidin-4-one
SMILES [?]:
Cc1ccccc1N=C2NC(=O)C(=Cc3ccc[nH+]c3)S2
InChi [?]:
InChI=1/C16H13N3OS/c1-11-5-2-3-7-13(11)18-16-19-15(20)14(21-16)9-12-6-4-8-17-10-12/h2-10H,1H3,(H,18,19,20)/p+1
InChi Info:
AuxInfo=1/1/N:1,4,5,17,3,16,6,18,14,20,2,15,7,13,11,9,19,8,10,12,21/rA:21nCCCCCCCNCNCOCCCCCCN+CS/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H14N3OS+ |
All Atoms: | 35 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.6919 |
Area: | 485.708 |
Solvation: | -35.8347 |
Coulombic: | -18.6117 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 296.368 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.07 |
LogP (Chemaxon): | 3.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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