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431074-72-5 | 1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-ol
CAS No: 431074-72-5 Catalog No: AG00J85A MDL No:MFCD03139970
Product Description
Catalog Number:
AG00J85A
Chemical Name:
1-(1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)-1H-pyrazol-5-ol
CAS Number:
431074-72-5
Molecular Formula:
C17H13N3O2S
Molecular Weight:
323.3690
MDL Number:
MFCD03139970
IUPAC Name:
2-(1,3-benzothiazol-2-yl)-5-(4-methoxyphenyl)-1H-pyrazol-3-one
InChI:
InChI=1S/C17H13N3O2S/c1-22-12-8-6-11(7-9-12)14-10-16(21)20(19-14)17-18-13-4-2-3-5-15(13)23-17/h2-10,19H,1H3
InChI Key:
ODMLHFXGSTYHIH-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1nn(c(c1)O)c1nc2c(s1)cccc2
Properties
Complexity:
490
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
323.073g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
323.37g/mol
Monoisotopic Mass:
323.073g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
82.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.9
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