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Chemical ID: 4107235
Chemical ID:
4107235
Name [?]:
2-[2-chloro-6-ethoxy-4-[[2-(4-ethylphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]phenoxy]acetic acid
SMILES [?]:
CCc1ccc(cc1)N=C2NC(=O)C(=Cc3cc(c(c(c3)Cl)OCC(=O)O)OCC)S2
InChi [?]:
InChI=1/C22H21ClN2O5S/c1-3-13-5-7-15(8-6-13)24-22-25-21(28)18(31-22)11-14-9-16(23)20(30-12-19(26)27)17(10-14)29-4-2/h5-11H,3-4,12H2,1-2H3,(H,26,27)(H,24,25,28)
InChi Info:
AuxInfo=1/1/N:1,30,2,29,4,8,5,7,21,17,15,24,3,16,6,20,18,14,25,19,12,10,22,9,11,26,27,13,28,23,31/E:(5,6)(7,8)(26,27)/rA:31nCCCCCCCCNCNCOCCCCCCCCClOCCOOOCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s19;s23;s24;d25;s25;s18;s28;s29;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H21ClN2O5S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.5465 |
Area: | 697.515 |
Solvation: | -5.89142 |
Coulombic: | -70.904 |
Bond Count [?]
All: | 33 |
Single: | 23 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 2 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 460.931 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 3.98 |
LogP (Chemaxon): | 3.41 |
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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