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Chemical ID: 4631246
Chemical ID:
4631246
Name [?]:
2-[4-[[2-(4-ethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetic acid
SMILES [?]:
CCc1ccc(cc1)N=C2NC(=O)C(=Cc3ccc(c(c3)OC)OCC(=O)O)S2
InChi [?]:
InChI=1/C21H20N2O5S/c1-3-13-4-7-15(8-5-13)22-21-23-20(26)18(29-21)11-14-6-9-16(17(10-14)27-2)28-12-19(24)25/h4-11H,3,12H2,1-2H3,(H,24,25)(H,22,23,26)
InChi Info:
AuxInfo=1/1/N:1,23,2,4,8,17,5,7,18,21,15,25,3,16,6,19,20,14,26,12,10,9,11,27,28,13,22,24,29/E:(4,5)(7,8)(24,25)/rA:29nCCCCCCCCNCNCOCCCCCCCCOCOCCOOS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s25;d26;s26;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H20N2O5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.39499 |
Area: | 646.09 |
Solvation: | -6.75726 |
Coulombic: | -69.3088 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 412.46 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.94 |
LogP (Chemaxon): | 2.57 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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