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731002-08-7 | 2-(1,1,3-trioxo-2,3-dihydro-1,2-benzothiazol-2-yl)ethanethioamide
CAS No: 731002-08-7 Catalog No: AG019JN0 MDL No:MFCD04625452
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:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
255.998g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
256.294g/mol
Monoisotopic Mass:
255.998g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
121A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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 |
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