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345237-59-4 | 1-(1,3-benzothiazol-2-yl)-3-{[(4-methylphenyl)thio]methyl}-1H-pyrazol-5-ol
CAS No: 345237-59-4 Catalog No: AG00J858 MDL No:MFCD02086186
Product Description
Catalog Number:
AG00J858
Chemical Name:
1-(1,3-benzothiazol-2-yl)-3-{[(4-methylphenyl)thio]methyl}-1H-pyrazol-5-ol
CAS Number:
345237-59-4
Molecular Formula:
C18H15N3OS2
Molecular Weight:
353.4612
MDL Number:
MFCD02086186
IUPAC Name:
2-(1,3-benzothiazol-2-yl)-5-[(4-methylphenyl)sulfanylmethyl]-1H-pyrazol-3-one
InChI:
InChI=1S/C18H15N3OS2/c1-12-6-8-14(9-7-12)23-11-13-10-17(22)21(20-13)18-19-15-4-2-3-5-16(15)24-18/h2-10,20H,11H2,1H3
InChI Key:
NFNKLNGFBQOOMG-UHFFFAOYSA-N
SMILES:
Cc1ccc(cc1)SCc1nn(c(c1)O)c1nc2c(s1)cccc2
Properties
Complexity:
505
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
353.066g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
353.458g/mol
Monoisotopic Mass:
353.066g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
98.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.6
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