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Chemical ID: 7027468
Chemical ID:
7027468
Name [?]:
5-[(3,4-dimethylphenyl)methyl]-2-(2-pyridylimino)thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1C)CC2C(=O)NC(=Nc3ccccn3)S2
InChi [?]:
InChI=1/C17H17N3OS/c1-11-6-7-13(9-12(11)2)10-14-16(21)20-17(22-14)19-15-5-3-4-8-18-15/h3-9,14H,10H2,1-2H3,(H,18,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,8,18,19,17,3,4,20,6,9,2,7,5,10,16,11,14,21,15,13,12,22/rA:22cCCCCCCCCCCCONCNCCCCCNS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;s10;d11;s11;s13;w14;s15;s16;d17;s18;d19;d16s20;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3OS |
All Atoms: | 39 |
Heavy Atoms: | 22 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.5685 |
Area: | 512.762 |
Solvation: | -2.25051 |
Coulombic: | -33.7545 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 311.402 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.04 |
LogP (Chemaxon): | 4.71 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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