Chemical ID: 5561285

CN1C(=O)C(=Cc2ccc(o2)c3cccc(c3)F)SC1=Nc4cccc(c4)C(=O)O
Chemical ID:
5561285
Name [?]:
3-[5-[[5-(3-fluorophenyl)-2-furyl]methylene]-3-methyl-4-oxo-thiazolidin-2-ylidene]aminobenzoic acid
SMILES [?]:
CN1C(=O)C(=Cc2ccc(o2)c3cccc(c3)F)SC1=Nc4cccc(c4)C(=O)O
InChi [?]:
InChI=1/C22H15FN2O4S/c1-25-20(26)19(30-22(25)24-16-7-3-5-14(11-16)21(27)28)12-17-8-9-18(29-17)13-4-2-6-15(23)10-13/h2-12H,1H3,(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,14,24,13,25,15,23,8,9,17,27,6,12,26,16,22,7,10,5,3,28,20,18,21,2,4,29,30,11,19/E:(27,28)/rA:30nCNCOCCCCCCOCCCCCCFSCNCCCCCCCOO/rB:s1;s2;d3;s3;w5;s6;d7;s8;d9;s7s10;s10;s12;d13;s14;d15;d12s16;s16;s5;s2s19;w20;s21;s22;d23;s24;d25;d22s26;s26;d28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H15FN2O4S
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:10.2988
Area:610.287
Solvation:-4.95841
Coulombic:-61.5738
Bond Count [?]
All:33
Single:21
Double:12
Rotors:4
Chiral:2
Rigid Segments:5
Chemical Properties
Molecular Weight:422.43
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:3.66
LogP (Chemaxon):4.44

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