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157139-68-9 | 4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)-
CAS No: 157139-68-9 Catalog No: AG001P8R MDL No:MFCD03017773
Product Description
Catalog Number:
AG001P8R
Chemical Name:
4-Isothiazolecarbonitrile, 3-methoxy-5-(methylthio)-
CAS Number:
157139-68-9
Molecular Formula:
C6H6N2OS2
Molecular Weight:
186.2546
MDL Number:
MFCD03017773
IUPAC Name:
3-methoxy-5-methylsulfanyl-1,2-thiazole-4-carbonitrile
InChI:
InChI=1S/C6H6N2OS2/c1-9-5-4(3-7)6(10-2)11-8-5/h1-2H3
InChI Key:
FWSPVOKUDXXEFQ-UHFFFAOYSA-N
SMILES:
N#Cc1c(SC)snc1OC
Properties
Complexity:
179
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
185.992g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
186.247g/mol
Monoisotopic Mass:
185.992g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
99.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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