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84968-81-0 | 1H-Pyrazole-4-aceticacid, 5-hydroxy-3-methyl-1-(6-nitro-2-benzothiazolyl)-
CAS No: 84968-81-0 Catalog No: AG004UK0 MDL No:
Product Description
Catalog Number:
AG004UK0
Chemical Name:
1H-Pyrazole-4-aceticacid, 5-hydroxy-3-methyl-1-(6-nitro-2-benzothiazolyl)-
CAS Number:
84968-81-0
Molecular Formula:
C13H10N4O5S
Molecular Weight:
334.3073
IUPAC Name:
2-[5-methyl-2-(6-nitro-1,3-benzothiazol-2-yl)-3-oxo-1H-pyrazol-4-yl]acetic acid
InChI:
InChI=1S/C13H10N4O5S/c1-6-8(5-11(18)19)12(20)16(15-6)13-14-9-3-2-7(17(21)22)4-10(9)23-13/h2-4,15H,5H2,1H3,(H,18,19)
InChI Key:
IWAIQFVXTQHMFX-UHFFFAOYSA-N
SMILES:
OC(=O)Cc1c(C)nn(c1O)c1nc2c(s1)cc(cc2)[N+](=O)[O-]
Properties
Complexity:
589
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
334.037g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
334.306g/mol
Monoisotopic Mass:
334.037g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.9
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