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Chemical ID: 7027464
Chemical ID:
7027464
Name [?]:
5-[(4-ethylphenyl)methyl]-2-(2-pyridylimino)thiazolidin-4-one
SMILES [?]:
CCc1ccc(cc1)CC2C(=O)NC(=Nc3ccccn3)S2
InChi [?]:
InChI=1/C17H17N3OS/c1-2-12-6-8-13(9-7-12)11-14-16(21)20-17(22-14)19-15-5-3-4-10-18-15/h3-10,14H,2,11H2,1H3,(H,18,19,20,21)
InChi Info:
AuxInfo=1/1/N:1,2,18,19,17,4,8,5,7,20,9,3,6,10,16,11,14,21,15,13,12,22/E:(6,7)(8,9)/rA:22cCCCCCCCCCCCONCNCCCCCNS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;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: | 10.7654 |
Area: | 519.289 |
Solvation: | -2.21677 |
Coulombic: | -34.3604 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 311.402 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.07 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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