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245039-38-7 | (2Z)-3-hydroxy-1-{5-hydroxy-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1H-pyrazol-4-yl}but-2-en-1-one
CAS No: 245039-38-7 Catalog No: AG00IONM MDL No:MFCD00141216
Product Description
Catalog Number:
AG00IONM
Chemical Name:
(2Z)-3-hydroxy-1-{5-hydroxy-1-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methyl-1H-pyrazol-4-yl}but-2-en-1-one
CAS Number:
245039-38-7
Molecular Formula:
C18H17N3O4S
Molecular Weight:
371.4103
MDL Number:
MFCD00141216
IUPAC Name:
4-(1-hydroxy-3-oxobut-1-enyl)-2-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-5-methyl-1H-pyrazol-3-one
InChI:
InChI=1S/C18H17N3O4S/c1-10(22)8-15(23)16-11(2)20-21(17(16)24)18-19-14(9-26-18)12-4-6-13(25-3)7-5-12/h4-9,20,23H,1-3H3
InChI Key:
HKEUPEPVVNBAPB-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)c1csc(n1)n1nc(c(c1O)C(=O)/C=C(\O)/C)C
Properties
Complexity:
640
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
371.094g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
371.411g/mol
Monoisotopic Mass:
371.094g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
3
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