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3416-59-9 | 2-benzyl-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CAS No: 3416-59-9 Catalog No: AG00J08R MDL No:
Product Description
Catalog Number:
AG00J08R
Chemical Name:
2-benzyl-2,3-dihydro-1lambda6,2-benzothiazole-1,1,3-trione
CAS Number:
3416-59-9
Molecular Formula:
C14H11NO3S
Molecular Weight:
273.3070
IUPAC Name:
2-benzyl-1,1-dioxo-1,2-benzothiazol-3-one
InChI:
InChI=1S/C14H11NO3S/c16-14-12-8-4-5-9-13(12)19(17,18)15(14)10-11-6-2-1-3-7-11/h1-9H,10H2
InChI Key:
JLGPMOJYECOCEP-UHFFFAOYSA-N
SMILES:
O=C1c2ccccc2S(=O)(=O)N1Cc1ccccc1
NSC Number:
39139
Properties
Complexity:
448
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
273.046g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
273.306g/mol
Monoisotopic Mass:
273.046g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
62.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.1
Literature
| Title | Journal |
|---|---|
| Acylating agents as enzyme inhibitors and understanding their reactivity for drug design. | Journal of medicinal chemistry 20020620 |
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