Chemical ID: 4376963

CCOc1cc(ccc1OCC(=O)OC)C=C2C(=O)N(C(=O)S2)c3cccc(c3)Cl
Chemical ID:
4376963
Name [?]:
methyl 2-[4-[[3-(3-chlorophenyl)-2,4-dioxo-thiazolidin-5-ylidene]methyl]-2-ethoxy-phenoxy]acetate
SMILES [?]:
CCOc1cc(ccc1OCC(=O)OC)C=C2C(=O)N(C(=O)S2)c3cccc(c3)Cl
InChi [?]:
InChI=1/C21H18ClNO6S/c1-3-28-17-9-13(7-8-16(17)29-12-19(24)27-2)10-18-20(25)23(21(26)30-18)15-6-4-5-14(22)11-15/h4-11H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,26,27,25,7,8,5,16,29,11,6,28,24,9,4,17,12,18,21,30,20,13,19,22,14,3,10,23/rA:30nCCOCCCCCCOCCOOCCCCONCOSCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;d12;s12;s14;s6;w16;s17;d18;s18;s20;d21;s17s21;s20;s24;d25;s26;d27;d24s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18ClNO6S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:9.60385
Area:675.632
Solvation:-7.28696
Coulombic:-61.0022
Bond Count [?]
All:32
Single:22
Double:10
Rotors:8
Chiral:1
Rigid Segments:7
Chemical Properties
Molecular Weight:447.889
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:3.45
LogP (Chemaxon):3.68

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue