| CAS Number | 1050043-22-5 |
| Catalog Number | AG019Y3T |
| Chemical Name | 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid |
| IUPAC Name | 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid |
| InChI | InChI=1S/C13H10N2O3S2/c1-7-14-15-13(20-7)19-6-9-8-4-2-3-5-10(8)18-11(9)12(16)17/h2-5H,6H2,1H3,(H,16,17) |
| InChI Key | BTAWZOYWKHBKQZ-UHFFFAOYSA-N |
| MDL Number | MFCD14705643 |
| Molecular Formula | C13H10N2O3S2 |
| Molecular Weight | 306.3601 |
| SMILES | CC1SC(SCC2C3=C(C=CC=C3)OC=2C(O)=O)=NN=1 |
| Synonyms | 3-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-1-benzofuran-2-carboxylic acid,
1050043-22-5,
AC1Q2PZJ,
CTK6C4917,
ZINC13394534,
AKOS008086567,
MCULE-9870140499,
NE28777,
EN300-56922,
Z225364728,
|
| Complexity | 372 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 306.013g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 20 |
| Hydrogen Bond Acceptor Count | 7 |
| Hydrogen Bond Donor Count | 1 |
| Isotope Atom Count | 0 |
| Molecular Weight | 306.354g/mol |
| Monoisotopic Mass | 306.013g/mol |
| Rotatable Bond Count | 4 |
| Topological Polar Surface Area | 130A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 3.4 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number