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78564-17-7 | 4-(4-Methoxy-phenyl)-6-phenyl-2-thioxo-1,2-dihydro-pyridine-3-carbonitrile
CAS No: 78564-17-7 Catalog No: AG01EXEB MDL No:
Product Description
Catalog Number:
AG01EXEB
Chemical Name:
4-(4-Methoxy-phenyl)-6-phenyl-2-thioxo-1,2-dihydro-pyridine-3-carbonitrile
CAS Number:
78564-17-7
Molecular Formula:
C19H14N2OS
Molecular Weight:
318.3923
IUPAC Name:
4-(4-methoxyphenyl)-6-phenyl-2-sulfanylidene-1H-pyridine-3-carbonitrile
InChI:
InChI=1S/C19H14N2OS/c1-22-15-9-7-13(8-10-15)16-11-18(14-5-3-2-4-6-14)21-19(23)17(16)12-20/h2-11H,1H3,(H,21,23)
InChI Key:
AETDFPIPBBHCQI-UHFFFAOYSA-N
SMILES:
N#Cc1c(=S)[nH]c(cc1c1ccc(cc1)OC)c1ccccc1
NSC Number:
671804
Properties
Complexity:
569
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.083g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
318.394g/mol
Monoisotopic Mass:
318.083g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
77.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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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