Chemical ID: 5139733

Cc1ccc(cc1N=C2NC(=O)C(=Cc3ccc(c(c3)OC)OCC(=O)O)S2)Cl
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

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