| CAS Number | 118068-56-7 |
| Catalog Number | AG00IYRY(AGN-PC-0L04B5) |
| Chemical Name | (2-(Allylamino)-4-aminothiazol-5-yl)(4-bromophenyl)methanone |
| IUPAC Name | [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(4-bromophenyl)methanone |
| InChI | InChI=1S/C13H12BrN3OS/c1-2-7-16-13-17-12(15)11(19-13)10(18)8-3-5-9(14)6-4-8/h2-6H,1,7,15H2,(H,16,17) |
| InChI Key | RMBRASBYUXFJAE-UHFFFAOYSA-N |
| MDL Number | MFCD01443872 |
| Molecular Formula | C13H12BrN3OS |
| Molecular Weight | 338.2229 |
| SMILES | O=C(C1=C(N)N=C(NCC=C)S1)C2=CC=C(Br)C=C2 |
| Synonyms | 118068-56-7,
[2-(allylamino)-4-amino-1,3-thiazol-5-yl](4-bromophenyl)methanone,
5-(4-bromobenzoyl)-N2-(prop-2-en-1-yl)-1,3-thiazole-2,4-diamine,
AC1MXIZ0,
Oprea1_670064,
KS-00001ZMU,
ZINC2379968,
[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(4-bromophenyl)methanone,
AKOS005100203,
MCULE-6172345160,
7N-712,
CID3791168,
|
| Complexity | 334 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 336.988g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Hydrogen Bond Acceptor Count | 5 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 338.223g/mol |
| Monoisotopic Mass | 336.988g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 96.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.5 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number