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1246961-09-0 | 1(2H)-Isoquinolinone, 3-[[(2-phenyl-5-thiazolyl)methyl]amino]-
CAS No: 1246961-09-0 Catalog No: AG000MMM MDL No:
Product Description
Catalog Number:
AG000MMM
Chemical Name:
1(2H)-Isoquinolinone, 3-[[(2-phenyl-5-thiazolyl)methyl]amino]-
CAS Number:
1246961-09-0
Molecular Formula:
C19H15N3OS
Molecular Weight:
333.4069
IUPAC Name:
3-[(2-phenyl-1,3-thiazol-5-yl)methylamino]-2H-isoquinolin-1-one
InChI:
InChI=1S/C19H15N3OS/c23-18-16-9-5-4-8-14(16)10-17(22-18)20-11-15-12-21-19(24-15)13-6-2-1-3-7-13/h1-10,12H,11H2,(H2,20,22,23)
InChI Key:
CMFIWGMTQHIBIU-UHFFFAOYSA-N
SMILES:
O=c1[nH]c(NCc2cnc(s2)c2ccccc2)cc2c1cccc2
Properties
Complexity:
489
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
333.094g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
333.409g/mol
Monoisotopic Mass:
333.094g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
82.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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