IDO-IN-12 - CAS 1888341-29-4
Catalog: |
BB060791 |
Product Name: |
IDO-IN-12 |
CAS: |
1888341-29-4 |
Synonyms: |
4-(3-Bromo-4-fluorophenyl)-3-[4-[[2-(methylthio)ethyl]amino]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5(4H)-one |
IUPAC Name: | 4-(3-bromo-4-fluorophenyl)-3-[4-(2-methylsulfanylethylamino)-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one |
Molecular Weight: | 416.23 |
Molecular Formula: | C13H11BrFN5O3S |
Canonical SMILES: | CSCCNC1=NON=C1C2=NOC(=O)N2C3=CC(=C(C=C3)F)Br |
InChI: | InChI=1S/C13H11BrFN5O3S/c1-24-5-4-16-11-10(17-23-18-11)12-19-22-13(21)20(12)7-2-3-9(15)8(14)6-7/h2-3,6H,4-5H2,1H3,(H,16,18) |
InChI Key: | OOHHWEREOQPCCR-UHFFFAOYSA-N |
Complexity: | 502 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 414.975 |
Formal Charge: | 0 |
Heavy Atom Count: | 24 |
Hydrogen Bond Acceptor Count: | 9 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 414.975 |
Rotatable Bond Count: | 6 |
Topological Polar Surface Area: | 118Ų |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.1 |
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