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39205-62-4 | 4-Choro-2(3H)-benzothiazolone
CAS No: 39205-62-4 Catalog No: AG00BXBK MDL No:MFCD00796306
Product Description
Catalog Number:
AG00BXBK
Chemical Name:
4-Choro-2(3H)-benzothiazolone
CAS Number:
39205-62-4
Molecular Formula:
C7H4ClNOS
Molecular Weight:
185.6308
MDL Number:
MFCD00796306
IUPAC Name:
4-chloro-3H-1,3-benzothiazol-2-one
InChI:
InChI=1S/C7H4ClNOS/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)
InChI Key:
MBFOZAKOORJAMK-UHFFFAOYSA-N
SMILES:
O=c1sc2c([nH]1)c(Cl)ccc2
EC Number:
254-354-8
Properties
Complexity:
187
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
184.97g/mol
Formal Charge:
0
Heavy Atom Count:
11
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
185.625g/mol
Monoisotopic Mass:
184.97g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Virtual screening identification of nonfolate compounds, including a CNS drug, as antiparasitic agents inhibiting pteridine reductase. | Journal of medicinal chemistry 20110113 |
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