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129302-16-5 | (2Z)-3-hydroxy-1-[5-hydroxy-3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]but-2-en-1-one
CAS No: 129302-16-5 Catalog No: AG00IYW1 MDL No:MFCD00141257
Product Description
Catalog Number:
AG00IYW1
Chemical Name:
(2Z)-3-hydroxy-1-[5-hydroxy-3-methyl-1-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-4-yl]but-2-en-1-one
CAS Number:
129302-16-5
Molecular Formula:
C17H15N3O3S
Molecular Weight:
341.3843
MDL Number:
MFCD00141257
IUPAC Name:
4-[(Z)-1-hydroxy-3-oxobut-1-enyl]-5-methyl-2-(4-phenyl-1,3-thiazol-2-yl)-1H-pyrazol-3-one
InChI:
InChI=1S/C17H15N3O3S/c1-10(21)8-14(22)15-11(2)19-20(16(15)23)17-18-13(9-24-17)12-6-4-3-5-7-12/h3-9,19,22H,1-2H3/b14-8-
InChI Key:
CAAPSNSODUMWKV-ZSOIEALJSA-N
SMILES:
C/C(=C/C(=O)c1c(C)nn(c1O)c1scc(n1)c1ccccc1)/O
Properties
Complexity:
596
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1
Exact Mass:
341.083g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
341.385g/mol
Monoisotopic Mass:
341.083g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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