| CAS Number | 613225-56-2 |
| Catalog Number | AG01EB2C |
| Chemical Name | F1063-0967 |
| IUPAC Name | 2-hydroxy-4-[6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid |
| InChI | InChI=1S/C24H24N2O5S2/c1-15-6-8-16(9-7-15)13-20-22(29)26(24(32)33-20)12-4-2-3-5-21(28)25-17-10-11-18(23(30)31)19(27)14-17/h6-11,13-14,27H,2-5,12H2,1H3,(H,25,28)(H,30,31)/b20-13- |
| InChI Key | RNICWTYEMLCCAS-MOSHPQCFSA-N |
| MDL Number | MFCD18192001 |
| Molecular Formula | C24H24N2O5S2 |
| Molecular Weight | 484.5878 |
| SMILES | OC1=C(C(=O)O)C=CC(=C1)NC(CCCCCN1C(SC(C1=O)=CC1=CC=C(C=C1)C)=S)=O |
| Synonyms | F1063-0967,
613225-56-2,
F10630967,
(Z)-2-hydroxy-4-(6-(5-(4-methylbenzylidene)-4-oxo-2-thioxothiazolidin-3-yl)hexanamido)benzoic acid,
AC1NYXVE,
2-hydroxy-4-[6-[(5Z)-5-[(4-methylphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]hexanoylamino]benzoic acid,
ZINC8763486,
AKOS002175924,
HY-101510,
CS-0021613,
ST50062810,
A17090,
2-hydroxy-4-(6-{5-[(4-methylphenyl)methylene]-4-oxo-2-thioxo(1,3-thiazolidin-3 -yl)}hexanoylamino)benzoic acid,
CID5895168,
CID 3687614,
|
| Complexity | 779 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 484.113g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 33 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 3 |
| Isotope Atom Count | 0 |
| Molecular Weight | 484.585g/mol |
| Monoisotopic Mass | 484.113g/mol |
| Rotatable Bond Count | 9 |
| Topological Polar Surface Area | 164A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number