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Chemical ID: 5754990
Chemical ID:
5754990
Name [?]:
5-[(4-benzyloxy-3-methoxy-phenyl)methylene]-2-(p-tolylimino)thiazolidin-4-one
SMILES [?]:
Cc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)OC)OCc4ccccc4)S2
InChi [?]:
InChI=1/C25H22N2O3S/c1-17-8-11-20(12-9-17)26-25-27-24(28)23(31-25)15-19-10-13-21(22(14-19)29-2)30-16-18-6-4-3-5-7-18/h3-15H,16H2,1-2H3,(H,26,27,28)
InChi Info:
AuxInfo=1/1/N:1,22,28,27,29,26,30,3,7,16,4,6,17,20,14,24,2,25,15,5,18,19,13,11,9,8,10,12,21,23,31/E:(4,5)(6,7)(8,9)(11,12)/rA:31nCCCCCCCNCNCOCCCCCCCCOCOCCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s5;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s24;s25;d26;s27;d28;d25s29;s9s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H22N2O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2564 |
Area: | 676.137 |
Solvation: | -5.64699 |
Coulombic: | -44.911 |
Bond Count [?]
All: | 34 |
Single: | 22 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 430.52 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.8 |
LogP (Chemaxon): | 6.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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Chemical Mix | Source | External ID | Descriptor | Value |
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