Chemical ID: 5538661

CCN1C(=O)C(=Cc2cc3c(cc2C)OCO3)SC1=Nc4ccccc4
Chemical ID:
5538661
Name [?]:
3-ethyl-5-[(6-methylbenzo[1,3]dioxol-5-yl)methylene]-2-phenylimino-thiazolidin-4-one
SMILES [?]:
CCN1C(=O)C(=Cc2cc3c(cc2C)OCO3)SC1=Nc4ccccc4
InChi [?]:
InChI=1/C20H18N2O3S/c1-3-22-19(23)18(26-20(22)21-15-7-5-4-6-8-15)11-14-10-17-16(9-13(14)2)24-12-25-17/h4-11H,3,12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,14,2,24,23,25,22,26,12,9,7,16,13,8,21,11,10,6,4,19,20,3,5,15,17,18/E:(5,6)(7,8)/rA:26nCCNCOCCCCCCCCCOCOSCNCCCCCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s13;s11;s15;s10s16;s6;s3s18;w19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18N2O3S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:10.1311
Area:538.726
Solvation:-3.33708
Coulombic:-41.82
Bond Count [?]
All:29
Single:20
Double:9
Rotors:3
Chiral:2
Rigid Segments:4
Chemical Properties
Molecular Weight:366.435
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:3.85
LogP (Chemaxon):5.09

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