Name: Name:2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)ethanethioamide
Brand: Angene
SKU: AG019JN0
Rating: 90 (10 reviews)

2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)ethanethioamide

CAS No.:

731002-08-7

Catalog Number:

AG019JN0

Molecular Formula:

C9H8N2O3S2

Molecular Weight:

256.3014

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Purity

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Product Description

Catalog Number:

AG019JN0

Chemical Name:

2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)ethanethioamide

CAS Number:

731002-08-7

Molecular Formula:

C9H8N2O3S2

Molecular Weight:

256.3014

MDL Number:

MFCD04625452

IUPAC Name:

2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethanethioamide

InChI:

InChI=1S/C9H8N2O3S2/c10-8(15)5-11-9(12)6-3-1-2-4-7(6)16(11,13)14/h1-4H,5H2,(H2,10,15)

InChI Key:

JQCLLCFZVGSPRI-UHFFFAOYSA-N

SMILES:

NC(=S)CN1C(=O)c2c(S1(=O)=O)cccc2

Properties

Complexity:

427

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

255.998g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

256.294g/mol

Monoisotopic Mass:

255.998g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

121A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

0.1

Literature

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