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260980-53-8 | 5(4H)-Isoxazolone, 4-(3-methyl-2(3H)-benzothiazolylidene)-3-phenyl-
CAS No: 260980-53-8 Catalog No: AG002RNH MDL No:
Product Description
Catalog Number:
AG002RNH
Chemical Name:
5(4H)-Isoxazolone, 4-(3-methyl-2(3H)-benzothiazolylidene)-3-phenyl-
CAS Number:
260980-53-8
Molecular Formula:
C17H12N2O2S
Molecular Weight:
308.3544
IUPAC Name:
4-(3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,2-oxazol-5-one
InChI:
InChI=1S/C17H12N2O2S/c1-19-12-9-5-6-10-13(12)22-16(19)14-15(18-21-17(14)20)11-7-3-2-4-8-11/h2-10H,1H3
InChI Key:
CDQLESOBPJTXCK-UHFFFAOYSA-N
SMILES:
Cn1c(=C2C(=O)ON=C2c2ccccc2)sc2c1cccc2
Properties
Complexity:
537
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
308.062g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
308.355g/mol
Monoisotopic Mass:
308.062g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
67.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.1
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