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380348-77-6 | 2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetonitrile
CAS No: 380348-77-6 Catalog No: AG019GVA MDL No:MFCD03150296
Product Description
Catalog Number:
AG019GVA
Chemical Name:
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetonitrile
CAS Number:
380348-77-6
Molecular Formula:
C13H12N2O2S
Molecular Weight:
260.3116
MDL Number:
MFCD03150296
IUPAC Name:
2-[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]acetonitrile
InChI:
InChI=1S/C13H12N2O2S/c1-16-11-4-3-9(7-12(11)17-2)10-8-18-13(15-10)5-6-14/h3-4,7-8H,5H2,1-2H3
InChI Key:
NQABLEQOUYIUJC-UHFFFAOYSA-N
SMILES:
N#CCc1scc(n1)c1ccc(c(c1)OC)OC
Properties
Complexity:
317
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
260.062g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
260.311g/mol
Monoisotopic Mass:
260.062g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
83.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.2
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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