| CAS Number | 790681-65-1 |
| Catalog Number | AG019NLE |
| Chemical Name | N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide |
| IUPAC Name | N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide |
| InChI | InChI=1S/C14H10F3N3OS2/c1-9(21)20(13-19-11(7-23-13)6-18-8-22)12-4-2-3-10(5-12)14(15,16)17/h2-5,7H,6H2,1H3 |
| InChI Key | VCJRYZDMXZVGOE-UHFFFAOYSA-N |
| MDL Number | MFCD06358643 |
| Molecular Formula | C14H10F3N3OS2 |
| Molecular Weight | 357.3739 |
| SMILES | CC(N(C1=CC(C(F)(F)F)=CC=C1)C1SC=C(CN=C=S)N=1)=O |
| Synonyms | N-[4-(isothiocyanatomethyl)-1,3-thiazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide,
790681-65-1,
AC1M8P6O,
AC1Q1K82,
CTK8A7738,
ZINC3399131,
AKOS005199171,
MCULE-9322475558,
NE22511,
EN300-11106,
ZINC03399131,
CID2517637,
|
| Complexity | 482 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 357.022g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 23 |
| Hydrogen Bond Acceptor Count | 8 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 357.369g/mol |
| Monoisotopic Mass | 357.022g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 106A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number