Chemical ID: 6120796

CCOc1ccc2ccccc2c1C=C3C(=O)N(C(=S)S3)c4ccc(c(c4)Cl)F
Chemical ID:
6120796
Name [?]:
3-(3-chloro-4-fluoro-phenyl)-5-[(2-ethoxy-1-naphthyl)methylene]-2-thioxo-thiazolidin-4-one
SMILES [?]:
CCOc1ccc2ccccc2c1C=C3C(=O)N(C(=S)S3)c4ccc(c(c4)Cl)F
InChi [?]:
InChI=1/C22H15ClFNO2S2/c1-2-27-19-10-7-13-5-3-4-6-15(13)16(19)12-20-21(26)25(22(28)29-20)14-8-9-18(24)17(23)11-14/h3-12H,2H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,9,10,8,11,6,23,24,5,27,14,7,22,12,13,26,25,4,15,16,19,28,29,18,17,3,20,21/rA:29nCCOCCCCCCCCCCCCCONCSSCCCCCCClF/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;d4s12;s13;w14;s15;d16;s16;s18;d19;s15s19;s18;s22;d23;s24;d25;d22s26;s26;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H15ClFNO2S2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:11.4476
Area:595.63
Solvation:-3.44316
Coulombic:-31.1551
Bond Count [?]
All:32
Single:21
Double:11
Rotors:4
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:443.943
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:5.78
LogP (Chemaxon):6.24

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