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956961-79-8 | 4-(5-{5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-1H-pyrazol-1-yl)benzonitrile
CAS No: 956961-79-8 Catalog No: AG00IPXR MDL No:MFCD03617536
Product Description
Catalog Number:
AG00IPXR
Chemical Name:
4-(5-{5-oxo-2H,3H,5H-[1,3]thiazolo[3,2-a]pyrimidin-6-yl}-1H-pyrazol-1-yl)benzonitrile
CAS Number:
956961-79-8
Molecular Formula:
C16H11N5OS
Molecular Weight:
321.3564
MDL Number:
MFCD03617536
IUPAC Name:
4-[5-(5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-6-yl)pyrazol-1-yl]benzonitrile
InChI:
InChI=1S/C16H11N5OS/c17-9-11-1-3-12(4-2-11)21-14(5-6-19-21)13-10-18-16-20(15(13)22)7-8-23-16/h1-6,10H,7-8H2
InChI Key:
LZEJAFSTCOOANR-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)n1nccc1c1cnc2n(c1=O)CCS2
Properties
Complexity:
613
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
321.068g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
321.358g/mol
Monoisotopic Mass:
321.068g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
99.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.5
Literature
| Title | Journal |
|---|---|
| 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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