| CAS Number | 430464-36-1 |
| Catalog Number | AG00DAVH(AGN-PC-0WB4MG) |
| Chemical Name | (Z)-4-(4-Bromobenzylidene)-2-(methylthio)thiazol-5(4H)-one |
| IUPAC Name | 4-[(4-bromophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one |
| InChI | InChI=1S/C11H8BrNOS2/c1-15-11-13-9(10(14)16-11)6-7-2-4-8(12)5-3-7/h2-6H,1H3 |
| InChI Key | NUJAVYZJTMHBRW-UHFFFAOYSA-N |
| MDL Number | MFCD02377309 |
| Molecular Formula | C11H8BrNOS2 |
| Molecular Weight | 314.2213 |
| SMILES | S1C(=O)/C(/N=C1SC)=C/C1C=CC(=CC=1)Br |
| Synonyms | 430464-36-1,
4-[(4-bromophenyl)methylidene]-2-methylsulfanyl-1,3-thiazol-5-one,
CHEMBRDG-BB 6637436,
(4Z)-4-(4-BROMOBENZYLIDENE)-2-(METHYLTHIO)-1,3-THIAZOL-5(4H)-ONE,
AC1LFAQY,
ChemDiv3_004189,
CTK4I6940,
DTXSID00353745,
AKOS030253932,
MCULE-9589428367,
(Z)-4-(4-Bromobenzylidene)-2-(methylthio)thiazol-5(4H)-one,
CID750713,
ZINC04755404,
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| Complexity | 346 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 312.923g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 0 |
| Isotope Atom Count | 0 |
| Molecular Weight | 314.215g/mol |
| Monoisotopic Mass | 312.923g/mol |
| Rotatable Bond Count | 2 |
| Topological Polar Surface Area | 80A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 4.1 |
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Certificate of Analysis
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