Chemical ID: 7140879

COc1ccc(c(c1)OC)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)OC)S2
Chemical ID:
7140879
Name [?]:
methyl 4-[[2-(2,4-dimethoxyphenyl)imino-4-oxo-thiazolidin-5-ylidene]methyl]benzoate
SMILES [?]:
COc1ccc(c(c1)OC)N=C2NC(=O)C(=Cc3ccc(cc3)C(=O)OC)S2
InChi [?]:
InChI=1/C20H18N2O5S/c1-25-14-8-9-15(16(11-14)26-2)21-20-22-18(23)17(28-20)10-12-4-6-13(7-5-12)19(24)27-3/h4-11H,1-3H3,(H,21,22,23)
InChi Info:
AuxInfo=1/1/N:1,10,27,19,23,20,22,4,5,17,8,18,21,3,6,7,16,14,24,12,11,13,15,25,2,9,26,28/E:(4,5)(6,7)/rA:28nCOCCCCCCOCNCNCOCCCCCCCCCOOCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s6;w11;s12;s13;d14;s14;w16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s26;s12s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18N2O5S
All Atoms:46
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.91992
Area:619.886
Solvation:-5.57723
Coulombic:-62.3805
Bond Count [?]
All:30
Single:20
Double:10
Rotors:6
Chiral:2
Rigid Segments:7
Chemical Properties
Molecular Weight:398.433
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.86
LogP (Chemaxon):3.39

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