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89036-39-5 | Benzothiazole, 2-[(1-naphthalenylmethyl)thio]-
CAS No: 89036-39-5 Catalog No: AG00428I MDL No:
Product Description
Catalog Number:
AG00428I
Chemical Name:
Benzothiazole, 2-[(1-naphthalenylmethyl)thio]-
CAS Number:
89036-39-5
Molecular Formula:
C18H13NS2
Molecular Weight:
307.4325
IUPAC Name:
2-(naphthalen-1-ylmethylsulfanyl)-1,3-benzothiazole
InChI:
InChI=1S/C18H13NS2/c1-2-9-15-13(6-1)7-5-8-14(15)12-20-18-19-16-10-3-4-11-17(16)21-18/h1-11H,12H2
InChI Key:
YFVKWQCDKIIVGU-UHFFFAOYSA-N
SMILES:
c1ccc2c(c1)c(ccc2)CSc1nc2c(s1)cccc2
Properties
Complexity:
348
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
307.049g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
307.429g/mol
Monoisotopic Mass:
307.049g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
66.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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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