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Chemical ID: 6120498
Chemical ID:
6120498
Name [?]:
5-[(6-methyl-2-pyridyl)methylene]-2-phenylimino-thiazolidin-4-one
SMILES [?]:
Cc1cccc(n1)C=C2C(=O)NC(=Nc3ccccc3)S2
InChi [?]:
InChI=1/C16H13N3OS/c1-11-6-5-9-13(17-11)10-14-15(20)19-16(21-14)18-12-7-3-2-4-8-12/h2-10H,1H3,(H,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,18,17,19,4,3,16,20,5,8,2,15,6,9,10,13,7,14,12,11,21/E:(3,4)(7,8)/rA:21nCCCCCCNCCCONCNCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H13N3OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.3612 |
Area: | 479.893 |
Solvation: | -2.63614 |
Coulombic: | -32.4652 |
Bond Count [?]
All: | 23 |
Single: | 14 |
Double: | 9 |
Rotors: | 2 |
Chiral: | 2 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 295.36 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.24 |
LogP (Chemaxon): | 3.49 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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