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Chemical ID: 5560551
Chemical ID:
5560551
Name [?]:
5-[(4-diethylaminophenyl)methylene]-2-(4-ethylphenyl)imino-thiazolidin-4-one
SMILES [?]:
CCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(cc3)N(CC)CC)S2
InChi [?]:
InChI=1/C22H25N3OS/c1-4-16-7-11-18(12-8-16)23-22-24-21(26)20(27-22)15-17-9-13-19(14-10-17)25(5-2)6-3/h7-15H,4-6H2,1-3H3,(H,23,24,26)
InChi Info:
AuxInfo=1/1/N:1,24,26,2,23,25,4,8,17,21,5,7,18,20,15,3,16,6,19,14,12,10,9,11,22,13,27/E:(2,3)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:27nCCCCCCCCNCNCOCCCCCCCCNCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s19;s22;s23;s22;s25;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H25N3OS |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.1742 |
Area: | 620.1 |
Solvation: | -2.32829 |
Coulombic: | -36.3242 |
Bond Count [?]
All: | 29 |
Single: | 20 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 379.52 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.05 |
LogP (Chemaxon): | 6.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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