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Chemical ID: 5557328
Chemical ID:
5557328
Name [?]:
2-[4-[[2-(3,5-dimethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]propanoic acid
SMILES [?]:
Cc1cc(cc(c1)N=C2NC(=O)C(=Cc3ccc(c(c3)OC)OC(C)C(=O)O)S2)C
InChi [?]:
InChI=1/C22H22N2O5S/c1-12-7-13(2)9-16(8-12)23-22-24-20(25)19(30-22)11-15-5-6-17(18(10-15)28-4)29-14(3)21(26)27/h5-11,14H,1-4H3,(H,26,27)(H,23,24,25)
InChi Info:
AuxInfo=1/1/N:1,30,25,22,16,17,3,7,5,20,14,2,4,24,15,6,18,19,13,11,26,9,8,10,12,27,28,21,23,29/E:(1,2)(8,9)(12,13)(26,27)/rA:30cCCCCCCCNCNCOCCCCCCCCOCOCCCOOSC/rB:s1;s2;d3;s4;d5;d2s6;s6;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s24;s24;d26;s26;s9s13;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O5S |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.93196 |
Area: | 656.508 |
Solvation: | -6.48074 |
Coulombic: | -69.6406 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 426.487 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.44 |
LogP (Chemaxon): | 3.82 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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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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