Chemical ID: 5540355

CCN1C(=O)C(=Cc2c(cccc2Cl)F)SC1=Nc3ccc(cc3)C(=O)OC
Chemical ID:
5540355
Name [?]:
methyl 4-[5-[(2-chloro-6-fluoro-phenyl)methylene]-3-ethyl-4-oxo-thiazolidin-2-ylidene]aminobenzoate
SMILES [?]:
CCN1C(=O)C(=Cc2c(cccc2Cl)F)SC1=Nc3ccc(cc3)C(=O)OC
InChi [?]:
InChI=1/C20H16ClFN2O3S/c1-3-24-18(25)17(11-14-15(21)5-4-6-16(14)22)28-20(24)23-13-9-7-12(8-10-13)19(26)27-2/h4-11H,3H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,28,2,11,12,10,21,23,20,24,7,22,19,8,13,9,6,4,25,17,14,15,18,3,5,26,27,16/E:(7,8)(9,10)/rA:28nCCNCOCCCCCCCCClFSCNCCCCCCCOOC/rB:s1;s2;s3;d4;s4;w6;s7;s8;d9;s10;d11;d8s12;s13;s9;s6;s3s16;w17;s18;s19;d20;s21;d22;d19s23;s22;d25;s25;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H16ClFN2O3S
All Atoms:28
Heavy Atoms:28
Chiral Atoms:0
ZAP Information [?]
Total:11.1994
Area:590.013
Solvation:-3.55089
Coulombic:-48.6095
Bond Count [?]
All:30
Single:20
Double:10
Rotors:5
Chiral:2
Rigid Segments:6
Chemical Properties
Molecular Weight:418.87
H-Bond Donors:0
H-Bond Acceptors:5
XLogP:4.38
LogP (Chemaxon):5.15

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