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852400-41-0 | 5-(4-methyl-1,3-thiazol-2-yl)-4-oxo-2-sulfanyl-3-azaspiro[5.5]undec-1-ene-1-carbonitrile
CAS No: 852400-41-0 Catalog No: AG019O2Z MDL No:MFCD06660522
Product Description
Catalog Number:
AG019O2Z
Chemical Name:
5-(4-methyl-1,3-thiazol-2-yl)-4-oxo-2-sulfanyl-3-azaspiro[5.5]undec-1-ene-1-carbonitrile
CAS Number:
852400-41-0
Molecular Formula:
C15H17N3OS2
Molecular Weight:
319.4450
MDL Number:
MFCD06660522
IUPAC Name:
1-(4-methyl-1,3-thiazol-2-yl)-2-oxo-4-sulfanyl-3-azaspiro[5.5]undec-4-ene-5-carbonitrile
InChI:
InChI=1S/C15H17N3OS2/c1-9-8-21-14(17-9)11-12(19)18-13(20)10(7-16)15(11)5-3-2-4-6-15/h8,11,20H,2-6H2,1H3,(H,18,19)
InChI Key:
GKDGJKDGHHITIC-UHFFFAOYSA-N
SMILES:
N#CC1=C(S)NC(=O)C(C21CCCCC2)c1scc(n1)C
Properties
Complexity:
530
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
319.081g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
319.441g/mol
Monoisotopic Mass:
319.081g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
95A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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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