Name: Name:2-[1-(1,1-dioxo-1lambda6-thiolan-3-yl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetic acid
Brand: Angene
SKU: AG019O8B
Rating: 90 (10 reviews)

2-[1-(1,1-dioxo-1lambda6-thiolan-3-yl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetic acid

CAS No.:

852851-69-5

Catalog Number:

AG019O8B

Molecular Formula:

C9H12N2O5S

Molecular Weight:

260.2670

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Product Description

Catalog Number:

AG019O8B

Chemical Name:

2-[1-(1,1-dioxo-1lambda6-thiolan-3-yl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]acetic acid

CAS Number:

852851-69-5

Molecular Formula:

C9H12N2O5S

Molecular Weight:

260.2670

MDL Number:

MFCD06655651

IUPAC Name:

2-[2-(1,1-dioxothiolan-3-yl)-3-oxo-1H-pyrazol-5-yl]acetic acid

InChI:

InChI=1S/C9H12N2O5S/c12-8-3-6(4-9(13)14)10-11(8)7-1-2-17(15,16)5-7/h3,7,10H,1-2,4-5H2,(H,13,14)

InChI Key:

NVXIIFMTKHSNJC-UHFFFAOYSA-N

SMILES:

OC(=O)Cc1[nH]n(c(=O)c1)C1CCS(=O)(=O)C1

Properties

Complexity:

490

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

260.047g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

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Isotope Atom Count:

Molecular Weight:

260.264g/mol

Monoisotopic Mass:

260.047g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

112A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

-1

Literature

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