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Chemical ID: 4304217
Chemical ID:
4304217
Name [?]:
5-benzyl-2-(2-pyridylimino)thiazolidin-4-one
SMILES [?]:
c1ccc(cc1)CC2C(=O)NC(=Nc3ccccn3)S2
InChi [?]:
InChI=1/C15H13N3OS/c19-14-12(10-11-6-2-1-3-7-11)20-15(18-14)17-13-8-4-5-9-16-13/h1-9,12H,10H2,(H,16,17,18,19)
InChi Info:
AuxInfo=1/1/N:1,2,6,16,17,3,5,15,18,7,4,8,14,9,12,19,13,11,10,20/E:(2,3)(6,7)/rA:20cCCCCCCCCCONCNCCCCCNS/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;w12;s13;s14;d15;s16;d17;d14s18;s8s12;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13N3OS |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.50115 |
Area: | 469.262 |
Solvation: | -2.2304 |
Coulombic: | -34.2464 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 283.349 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.17 |
LogP (Chemaxon): | 3.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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