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384860-61-1 | 4-imino-5-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanyl-3-azaspiro[5.5]undec-1-ene-1-carbonitrile
CAS No: 384860-61-1 Catalog No: AG019NSM MDL No:MFCD02712988
Product Description
Catalog Number:
AG019NSM
Chemical Name:
4-imino-5-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanyl-3-azaspiro[5.5]undec-1-ene-1-carbonitrile
CAS Number:
384860-61-1
Molecular Formula:
C20H20N4S2
Molecular Weight:
380.5296
MDL Number:
MFCD02712988
IUPAC Name:
2-amino-1-(4-phenyl-1,3-thiazol-2-yl)-4-sulfanyl-3-azaspiro[5.5]undeca-2,4-diene-5-carbonitrile
InChI:
InChI=1S/C20H20N4S2/c21-11-14-18(25)24-17(22)16(20(14)9-5-2-6-10-20)19-23-15(12-26-19)13-7-3-1-4-8-13/h1,3-4,7-8,12,16,25H,2,5-6,9-10H2,(H2,22,24)
InChI Key:
UWPXIEPPMYTAMU-UHFFFAOYSA-N
SMILES:
N#CC1=C(S)NC(=N)C(C21CCCCC2)c1scc(n1)c1ccccc1
Properties
Complexity:
650
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
380.113g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
380.528g/mol
Monoisotopic Mass:
380.113g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
104A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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