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17930-02-8 | Benzonitrile, 4-(2-benzothiazolyl)-
CAS No: 17930-02-8 Catalog No: AG0026X1 MDL No:MFCD01318461
Product Description
Catalog Number:
AG0026X1
Chemical Name:
Benzonitrile, 4-(2-benzothiazolyl)-
CAS Number:
17930-02-8
Molecular Formula:
C14H8N2S
Molecular Weight:
236.2917
MDL Number:
MFCD01318461
IUPAC Name:
4-(1,3-benzothiazol-2-yl)benzonitrile
InChI:
InChI=1S/C14H8N2S/c15-9-10-5-7-11(8-6-10)14-16-12-3-1-2-4-13(12)17-14/h1-8H
InChI Key:
FOURLJNIFQPOFD-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)c1nc2c(s1)cccc2
Properties
Complexity:
313
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
236.041g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
236.292g/mol
Monoisotopic Mass:
236.041g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
64.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4
Literature
| Title | Journal |
|---|---|
| A basis for reduced chemical library inhibition of firefly luciferase obtained from directed evolution. | Journal of medicinal chemistry 20090312 |
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