Name: Name:4-Isothiazolecarbonitrile, 2,3-dihydro-5-(methylthio)-3-oxo-
Brand: Angene
SKU: AG01CB40
Rating: 90 (10 reviews)

4-Isothiazolecarbonitrile, 2,3-dihydro-5-(methylthio)-3-oxo-

CAS No.:

4886-02-6

Catalog Number:

AG01CB40

Molecular Formula:

C5H4N2OS2

Molecular Weight:

172.2281

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Product Description

Catalog Number:

AG01CB40

Chemical Name:

4-Isothiazolecarbonitrile, 2,3-dihydro-5-(methylthio)-3-oxo-

CAS Number:

4886-02-6

Molecular Formula:

C5H4N2OS2

Molecular Weight:

172.2281

MDL Number:

MFCD00172842

IUPAC Name:

5-methylsulfanyl-3-oxo-1,2-thiazole-4-carbonitrile

InChI:

InChI=1S/C5H4N2OS2/c1-9-5-3(2-6)4(8)7-10-5/h1H3,(H,7,8)

InChI Key:

DMKPBSKKJZGMPL-UHFFFAOYSA-N

SMILES:

CSc1snc(c1C#N)O

Properties

Complexity:

250

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

171.977g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

172.22g/mol

Monoisotopic Mass:

171.977g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

104A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.5

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101

Properties