Chemical ID: 4107235

CCc1ccc(cc1)N=C2NC(=O)C(=Cc3cc(c(c(c3)Cl)OCC(=O)O)OCC)S2
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

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Descriptor Annotations

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