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7063-98-1 | 1-(5-phenyl-1,2-oxazol-3-yl)ethan-1-one
CAS No: 7063-98-1 Catalog No: AG00VUCB MDL No:MFCD19347869
Product Description
Catalog Number:
AG00VUCB
Chemical Name:
1-(5-phenyl-1,2-oxazol-3-yl)ethan-1-one
CAS Number:
7063-98-1
Molecular Formula:
C11H9NO2
Molecular Weight:
187.1947
MDL Number:
MFCD19347869
IUPAC Name:
11-[5-[[5-cyano-2-(2,6-dimethylmorpholin-4-yl)-1-ethyl-4-methyl-6-oxopyridin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]undecanoic acid
InChI:
InChI=1S/C30H42N4O5S2/c1-5-33-27(32-18-20(2)39-21(3)19-32)23(22(4)24(17-31)28(33)37)16-25-29(38)34(30(40)41-25)15-13-11-9-7-6-8-10-12-14-26(35)36/h16,20-21H,5-15,18-19H2,1-4H3,(H,35,36)
InChI Key:
XWPNIBSBSPSKAE-UHFFFAOYSA-N
SMILES:
CC(=O)c1noc(c1)c1ccccc1
Properties
Complexity:
1170
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
602.26g/mol
Formal Charge:
0
Heavy Atom Count:
41
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
602.809g/mol
Monoisotopic Mass:
602.26g/mol
Rotatable Bond Count:
14
Topological Polar Surface Area:
172A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
1
XLogP3:
5.3
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