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245039-18-3 | (2Z)-3-hydroxy-1-{5-hydroxy-3-methyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-4-yl}but-2-en-1-one
CAS No: 245039-18-3 Catalog No: AG00IMRY MDL No:MFCD00141207
Product Description
Catalog Number:
AG00IMRY
Chemical Name:
(2Z)-3-hydroxy-1-{5-hydroxy-3-methyl-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-4-yl}but-2-en-1-one
CAS Number:
245039-18-3
Molecular Formula:
C18H17N3O3S
Molecular Weight:
355.4109
MDL Number:
MFCD00141207
IUPAC Name:
4-(1-hydroxy-3-oxobut-1-enyl)-5-methyl-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]-1H-pyrazol-3-one
InChI:
InChI=1S/C18H17N3O3S/c1-10-4-6-13(7-5-10)14-9-25-18(19-14)21-17(24)16(12(3)20-21)15(23)8-11(2)22/h4-9,20,23H,1-3H3
InChI Key:
MAHJHKATRHNVFC-UHFFFAOYSA-N
SMILES:
C/C(=C/C(=O)c1c(C)nn(c1O)c1scc(n1)c1ccc(cc1)C)/O
Properties
Complexity:
623
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
355.099g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
355.412g/mol
Monoisotopic Mass:
355.099g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
111A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3.3
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