| CAS Number | 432499-63-3 |
| Catalog Number | AG01EOPG(AGN-PC-0RRNYW) |
| Chemical Name | 5-(5-((3-Benzyl-4-oxo-2-thioxothiazolidin-5-ylidene)methyl)furan-2-yl)-2-chlorobenzoic acid |
| IUPAC Name | 5-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid |
| InChI | InChI=1S/C22H14ClNO4S2/c23-17-8-6-14(10-16(17)21(26)27)18-9-7-15(28-18)11-19-20(25)24(22(29)30-19)12-13-4-2-1-3-5-13/h1-11H,12H2,(H,26,27)/b19-11- |
| InChI Key | WOBPZFKXPCYOLU-ODLFYWEKSA-N |
| MDL Number | MFCD03706106 |
| Molecular Formula | C22H14ClNO4S2 |
| Molecular Weight | 455.9339 |
| SMILES | S=C1S/C(=Cc2ccc(o2)c2ccc(c(c2)C(=O)O)Cl)/C(=O)N1Cc1ccccc1 |
| Synonyms | 4E2RCat,
432499-63-3,
AC1M4Q6N,
NB-217,
ZINC33313682,
CS-6204,
HY-100733,
5-[5-[(Z)-(3-benzyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]furan-2-yl]-2-chlorobenzoic acid,
5-[5-[(Z)-(3-benzyl-4-oxo-2-thioxo-thiazolidin-5-ylidene)methyl]-2-furyl]-2-chloro-benzoic acid,
Benzoic acid, 2-chloro-5-[5-[(Z)-[3-phenylmethyl-4-oxo-2-thioxo-5-thiazolidinylidene]methyl]-2-furanyl]-,
|
| Complexity | 724 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Exact Mass | 455.005g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 30 |
| Hydrogen Bond Acceptor Count | 6 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 455.927g/mol |
| Monoisotopic Mass | 455.005g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 128A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 5.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number