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77261-89-3 | 1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-2-(4-methoxyphenyl)-
CAS No: 77261-89-3 Catalog No: AG008NEY MDL No:
Product Description
Catalog Number:
AG008NEY
Chemical Name:
1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-2-(4-methoxyphenyl)-
CAS Number:
77261-89-3
Molecular Formula:
C16H15NO2S
Molecular Weight:
285.3608
IUPAC Name:
2-(4-methoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
InChI:
InChI=1S/C16H15NO2S/c1-19-12-8-6-11(7-9-12)15-10-16(18)17-13-4-2-3-5-14(13)20-15/h2-9,15H,10H2,1H3,(H,17,18)
InChI Key:
UTYYBAURZPYJRL-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C1CC(=O)Nc2c(S1)cccc2
Properties
Complexity:
341
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
285.082g/mol
Formal Charge:
0
Heavy Atom Count:
20
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
285.361g/mol
Monoisotopic Mass:
285.082g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
63.6A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
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