Chemical ID: 4636613

CCc1ccc(cc1)N=C2NC(=O)C(=Cc3cc(c(c(c3)OC)OC)OC)S2
Chemical ID:
4636613
Name [?]:
2-(4-ethylphenyl)imino-5-[(3,4,5-trimethoxyphenyl)methylene]thiazolidin-4-one
SMILES [?]:
CCc1ccc(cc1)N=C2NC(=O)C(=Cc3cc(c(c(c3)OC)OC)OC)S2
InChi [?]:
InChI=1/C21H22N2O4S/c1-5-13-6-8-15(9-7-13)22-21-23-20(24)18(28-21)12-14-10-16(25-2)19(27-4)17(11-14)26-3/h6-12H,5H2,1-4H3,(H,22,23,24)
InChi Info:
AuxInfo=1/1/N:1,23,27,25,2,4,8,5,7,21,17,15,3,16,6,20,18,14,19,12,10,9,11,13,22,26,24,28/E:(2,3)(6,7)(8,9)(10,11)(16,17)(25,26)/rA:28nCCCCCCCCNCNCOCCCCCCCCOCOCOCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;w9;s10;s11;d12;s12;w14;s15;s16;d17;s18;d19;d16s20;s20;s22;s19;s24;s18;s26;s10s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H22N2O4S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:9.05066
Area:614.323
Solvation:-6.30741
Coulombic:-50.607
Bond Count [?]
All:30
Single:21
Double:9
Rotors:6
Chiral:2
Rigid Segments:7
Chemical Properties
Molecular Weight:398.476
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.34
LogP (Chemaxon):4.46

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