| CAS Number | 923716-18-1 |
| Catalog Number | AG00GUFG |
| Chemical Name | 2-(1,3-Benzothiazol-2-ylmethyl)-2-ethylbutanoic acid |
| IUPAC Name | 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoic acid |
| InChI | InChI=1S/C14H17NO2S/c1-3-14(4-2,13(16)17)9-12-15-10-7-5-6-8-11(10)18-12/h5-8H,3-4,9H2,1-2H3,(H,16,17) |
| InChI Key | KXUPBZWVXOBHOJ-UHFFFAOYSA-N |
| MDL Number | MFCD08691354 |
| Molecular Formula | C14H17NO2S |
| Molecular Weight | 263.3553 |
| SMILES | CCC(CC)(CC1=NC2=CC=CC=C2S1)C(O)=O |
| Synonyms | 2-(1,3-benzothiazol-2-ylmethyl)-2-ethylbutanoic acid,
923716-18-1,
AC1Q2SE3,
CTK6C7354,
ZINC9690948,
AKOS000160858,
MCULE-5948201770,
NE14012,
NCGC00320670-01,
EN300-26465,
AB01315371-02,
J-505295,
2-(Benzo[d]thiazol-2-ylmethyl)-2-ethylbutanoic acid,
Z223688312,
2-[(1,3-benzothiazol-2-yl)methyl]-2-ethylbutanoic acid,
|
| Complexity | 304 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 263.098g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| Hydrogen Bond Acceptor Count | 4 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 263.355g/mol |
| Monoisotopic Mass | 263.098g/mol |
| Rotatable Bond Count | 5 |
| Topological Polar Surface Area | 78.4A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.8 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number