ChemDB: Chemical Search
Download
Chemical ID: 5561285
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.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|