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89813-62-7 | 1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-2-(3,4,5-trimethoxyphenyl)-
CAS No: 89813-62-7 Catalog No: AG003Y16 MDL No:MFCD00126679
Product Description
Catalog Number:
AG003Y16
Chemical Name:
1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-2-(3,4,5-trimethoxyphenyl)-
CAS Number:
89813-62-7
Molecular Formula:
C18H19NO4S
Molecular Weight:
345.4128
MDL Number:
MFCD00126679
IUPAC Name:
2-(3,4,5-trimethoxyphenyl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
InChI:
InChI=1S/C18H19NO4S/c1-21-13-8-11(9-14(22-2)18(13)23-3)16-10-17(20)19-12-6-4-5-7-15(12)24-16/h4-9,16H,10H2,1-3H3,(H,19,20)
InChI Key:
KYEZPKHKPRZCNL-UHFFFAOYSA-N
SMILES:
COc1cc(cc(c1OC)OC)C1CC(=O)Nc2c(S1)cccc2
Properties
Complexity:
421
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
345.103g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
345.413g/mol
Monoisotopic Mass:
345.103g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
82.1A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.8
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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