Chemical ID: 5804287

c1cc(ccc1COc2ccc(cc2)C=C3C(=O)N(C(=O)S3)c4ccc(c(c4)Cl)Cl)F
Chemical ID:
5804287
Name [?]:
3-(3,4-dichlorophenyl)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylene]thiazolidine-2,4-dione
SMILES [?]:
c1cc(ccc1COc2ccc(cc2)C=C3C(=O)N(C(=O)S3)c4ccc(c(c4)Cl)Cl)F
InChi [?]:
InChI=1/C23H14Cl2FNO3S/c24-19-10-7-17(12-20(19)25)27-22(28)21(31-23(27)29)11-14-3-8-18(9-4-14)30-13-15-1-5-16(26)6-2-15/h1-12H,13H2
InChi Info:
AuxInfo=1/0/N:1,5,11,13,2,4,24,10,14,25,15,28,7,12,6,3,23,9,26,27,16,17,20,30,29,31,19,18,21,8,22/E:(1,2)(3,4)(5,6)(8,9)/rA:31nCCCCCCCOCCCCCCCCCONCOSCCCCCCClClF/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;w15;s16;d17;s17;s19;d20;s16s20;s19;s23;d24;s25;d26;d23s27;s27;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H14Cl2FNO3S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:11.9584
Area:676.781
Solvation:-4.96112
Coulombic:-41.1872
Bond Count [?]
All:34
Single:22
Double:12
Rotors:5
Chiral:1
Rigid Segments:5
Chemical Properties
Molecular Weight:474.332
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:6.17
LogP (Chemaxon):6.45

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