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Chemical ID: 4193001
Chemical ID:
4193001
Name [?]:
5-(o-tolylmethyl)-2-(2-pyridylimino)thiazolidin-4-one
SMILES [?]:
Cc1ccccc1CC2C(=O)NC(=Nc3ccccn3)S2
InChi [?]:
InChI=1/C16H15N3OS/c1-11-6-2-3-7-12(11)10-13-15(20)19-16(21-13)18-14-8-4-5-9-17-14/h2-9,13H,10H2,1H3,(H,17,18,19,20)
InChi Info:
AuxInfo=1/1/N:1,4,5,17,18,3,6,16,19,8,2,7,9,15,10,13,20,14,12,11,21/rA:21cCCCCCCCCCCONCNCCCCCNS/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;d10;s10;s12;w13;s14;s15;d16;s17;d18;d15s19;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H15N3OS |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.94961 |
Area: | 486.372 |
Solvation: | -2.20969 |
Coulombic: | -34.0178 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 297.376 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.6 |
LogP (Chemaxon): | 4.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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