| CAS Number | 554442-49-8 |
| Catalog Number | AG00I9WD |
| Chemical Name | 4-{[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}benzoic acid |
| IUPAC Name | 4-[[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid |
| InChI | InChI=1S/C17H11FN2O3S/c18-12-5-7-13(8-6-12)20-15(21)14(19-17(20)24)9-10-1-3-11(4-2-10)16(22)23/h1-9H,(H,19,24)(H,22,23) |
| InChI Key | JXKGAPJLRGRWDS-UHFFFAOYSA-N |
| MDL Number | MFCD03989640 |
| Molecular Formula | C17H11FN2O3S |
| Molecular Weight | 342.3442 |
| SMILES | Fc1ccc(cc1)N1C(=S)NC(=Cc2ccc(cc2)C(=O)O)C1=O |
| Synonyms | 4-{[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl}benzoic acid,
554442-49-8,
4-[[1-(4-fluorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-ylidene]methyl]benzoic acid,
AC1NQ2N1,
CTK7C0657,
AKOS030698551,
MCULE-3754300203,
CID5189162,
4-[[1-(4-fluorophenyl)-5-oxo-2-sulfanylidene-imidazolidin-4-ylidene]methyl]benzoic Acid,
4-[1-(4-Fluoro-phenyl)-5-oxo-2-thioxo-imidazolidin-4-ylidenemethyl]-benzoic acid,
|
| Complexity | 564 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 342.047g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 24 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 342.344g/mol |
| Monoisotopic Mass | 342.047g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 102A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 3 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number