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120-53-6 | 2(3H)-Benzothiazolethione, 6-ethoxy-
CAS No: 120-53-6 Catalog No: AG000Q0R MDL No:MFCD00005782
Product Description
Catalog Number:
AG000Q0R
Chemical Name:
2(3H)-Benzothiazolethione, 6-ethoxy-
CAS Number:
120-53-6
Molecular Formula:
C9H9NOS2
Molecular Weight:
211.3039
MDL Number:
MFCD00005782
IUPAC Name:
6-ethoxy-3H-1,3-benzothiazole-2-thione
InChI:
InChI=1S/C9H9NOS2/c1-2-11-6-3-4-7-8(5-6)13-9(12)10-7/h3-5H,2H2,1H3,(H,10,12)
InChI Key:
HOASVNMVYBSLSU-UHFFFAOYSA-N
SMILES:
CCOc1ccc2c(c1)sc(=S)[nH]2
EC Number:
204-405-5
NSC Number:
503424
Properties
Complexity:
210
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
211.013g/mol
Formal Charge:
0
Heavy Atom Count:
13
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
211.297g/mol
Monoisotopic Mass:
211.013g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.7
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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