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Chemical ID: 5139733
Chemical ID:
5139733
Name [?]:
2-[4-[[2-(5-chloro-2-methyl-phenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]-2-methoxy-phenoxy]acetic acid
SMILES [?]:
Cc1ccc(cc1N=C2NC(=O)C(=Cc3ccc(c(c3)OC)OCC(=O)O)S2)Cl
InChi [?]:
InChI=1/C20H17ClN2O5S/c1-11-3-5-13(21)9-14(11)22-20-23-19(26)17(29-20)8-12-4-6-15(16(7-12)27-2)28-10-18(24)25/h3-9H,10H2,1-2H3,(H,24,25)(H,22,23,26)
InChi Info:
AuxInfo=1/1/N:1,22,3,16,4,17,20,14,6,24,2,15,5,7,18,19,13,25,11,9,29,8,10,26,27,12,21,23,28/E:(24,25)/rA:29nCCCCCCCNCNCOCCCCCCCCOCOCCOOSCl/rB:s1;s2;d3;s4;d5;d2s6;s7;w8;s9;s10;d11;s11;w13;s14;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;s24;d25;s25;s9s13;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H17ClN2O5S |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.4644 |
Area: | 650.798 |
Solvation: | -6.80556 |
Coulombic: | -69.0363 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 2 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 432.878 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 2.88 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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