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Chemical ID: 7027466
Chemical ID:
7027466
Name [?]:
5-[(4-butylphenyl)methyl]-2-(2-pyridylimino)thiazolidin-4-one
SMILES [?]:
CCCCc1ccc(cc1)CC2C(=O)NC(=Nc3ccccn3)S2
InChi [?]:
InChI=1/C19H21N3OS/c1-2-3-6-14-8-10-15(11-9-14)13-16-18(23)22-19(24-16)21-17-7-4-5-12-20-17/h4-5,7-12,16H,2-3,6,13H2,1H3,(H,20,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,2,3,20,21,4,19,6,10,7,9,22,11,5,8,12,18,13,16,23,17,15,14,24/E:(8,9)(10,11)/rA:24cCCCCCCCCCCCCCONCNCCCCCNS/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;s11;s12;d13;s13;s15;w16;s17;s18;d19;s20;d21;d18s22;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N3OS |
All Atoms: | 45 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.1 |
Area: | 572.773 |
Solvation: | -2.21929 |
Coulombic: | -35.0073 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 339.456 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.2 |
LogP (Chemaxon): | 5.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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