Chemical ID: 6617003

CCOc1ccc(cc1OCC)C=C2C(=O)N(C(=O)S2)c3ccccc3Cl
Chemical ID:
6617003
Name [?]:
3-(2-chlorophenyl)-5-[(3,4-diethoxyphenyl)methylene]thiazolidine-2,4-dione
SMILES [?]:
CCOc1ccc(cc1OCC)C=C2C(=O)N(C(=O)S2)c3ccccc3Cl
InChi [?]:
InChI=1/C20H18ClNO4S/c1-3-25-16-10-9-13(11-17(16)26-4-2)12-18-19(23)22(20(24)27-18)15-8-6-5-7-14(15)21/h5-12H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,12,2,11,24,23,25,22,6,5,8,13,7,26,21,4,9,14,15,18,27,17,16,19,3,10,20/rA:27nCCOCCCCCCOCCCCCONCOSCCCCCCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s7;w13;s14;d15;s15;s17;d18;s14s18;s17;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H18ClNO4S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:9.50676
Area:602.192
Solvation:-5.54805
Coulombic:-43.3391
Bond Count [?]
All:29
Single:20
Double:9
Rotors:6
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:403.88
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.17
LogP (Chemaxon):4.45

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