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346642-22-6 | 1-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}ethan-1-one
CAS No: 346642-22-6 Catalog No: AG019HXW MDL No:MFCD02019058
Product Description
Catalog Number:
AG019HXW
Chemical Name:
1-{3-[(1,3-benzothiazol-2-ylsulfanyl)methyl]-4-methoxyphenyl}ethan-1-one
CAS Number:
346642-22-6
Molecular Formula:
C17H15NO2S2
Molecular Weight:
329.4365
MDL Number:
MFCD02019058
IUPAC Name:
1-[3-(1,3-benzothiazol-2-ylsulfanylmethyl)-4-methoxyphenyl]ethanone
InChI:
InChI=1S/C17H15NO2S2/c1-11(19)12-7-8-15(20-2)13(9-12)10-21-17-18-14-5-3-4-6-16(14)22-17/h3-9H,10H2,1-2H3
InChI Key:
OBBVALGISJQYJR-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1CSc1nc2c(s1)cccc2)C(=O)C
Properties
Complexity:
393
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
329.054g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
329.432g/mol
Monoisotopic Mass:
329.054g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
92.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.4
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