| CAS Number | 1258649-65-8 |
| Catalog Number | AG01AAEG |
| Chemical Name | 2-(4-Bromophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one |
| IUPAC Name | 2-(4-bromophenyl)-5,6-dihydro-4H-1,3-benzothiazol-7-one |
| InChI | InChI=1S/C13H10BrNOS/c14-9-6-4-8(5-7-9)13-15-10-2-1-3-11(16)12(10)17-13/h4-7H,1-3H2 |
| InChI Key | QTIKHTMMYJIJSO-UHFFFAOYSA-N |
| MDL Number | MFCD17167162 |
| Molecular Formula | C13H10BrNOS |
| Molecular Weight | 308.1936 |
| SMILES | BrC1=CC=C(C2SC3=C(CCCC3=O)N=2)C=C1 |
| Synonyms | 2-(4-bromophenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-7-one,
1258649-65-8,
AC1Q24Q4,
ZINC50329686,
AKOS011357308,
MCULE-8449830920,
NE17603,
EN300-68375,
Z1258943260,
|
| Complexity | 304 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 306.967g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 17 |
| Hydrogen Bond Acceptor Count | 3 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 308.193g/mol |
| Monoisotopic Mass | 306.967g/mol |
| Rotatable Bond Count | 1 |
| Topological Polar Surface Area | 58.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number