| CAS Number | 885524-36-7 |
| Catalog Number | AG019OFY |
| Chemical Name | 2-[4-(adamantan-1-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]-4-chloro-3-oxobutanenitrile |
| IUPAC Name | 2-[4-(1-adamantyl)-1,3-thiazol-2-yl]-4-chloro-3-hydroxybut-2-enenitrile |
| InChI | InChI=1S/C17H19ClN2OS/c18-7-14(21)13(8-19)16-20-15(9-22-16)17-4-10-1-11(5-17)3-12(2-10)6-17/h9-12,21H,1-7H2 |
| InChI Key | BPFCPWDLLKXSKR-UHFFFAOYSA-N |
| MDL Number | MFCD07366319 |
| Molecular Formula | C17H19ClN2OS |
| Molecular Weight | 334.8636 |
| SMILES | ClCC(C(C#N)=C1SC=C(C23CC4CC(C2)CC(C4)C3)N1)=O |
| Synonyms | 2-[4-(adamantan-1-yl)-2,3-dihydro-1,3-thiazol-2-ylidene]-4-chloro-3-oxobutanenitrile,
885524-36-7,
CTK6H4514,
(2Z)-2-[4-(1-adamantyl)-1,3-thiazol-2(3H)-ylidene]-4-chloro-3-oxobutanenitrile,
ZINC13145610,
ZINC100404746,
|
| Complexity | 511 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 334.091g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 334.862g/mol |
| Monoisotopic Mass | 334.091g/mol |
| Rotatable Bond Count | 3 |
| Topological Polar Surface Area | 85.2A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| XLogP3 | 3.9 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number