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23515-59-5 | 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, hydrochloride (1:1)
CAS No: 23515-59-5 Catalog No: AG002NIN MDL No:MFCD00036709
Product Description
Catalog Number:
AG002NIN
Chemical Name:
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-5-[2-(dimethylamino)ethyl]-2,3-dihydro-2-(4-methoxyphenyl)-, hydrochloride (1:1)
CAS Number:
23515-59-5
Molecular Formula:
C22H27ClN2O4S
Molecular Weight:
450.9788
MDL Number:
MFCD00036709
IUPAC Name:
[5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl] acetate;hydrochloride
InChI:
InChI=1S/C22H26N2O4S.ClH/c1-15(25)28-20-21(16-9-11-17(27-4)12-10-16)29-19-8-6-5-7-18(19)24(22(20)26)14-13-23(2)3;/h5-12,20-21H,13-14H2,1-4H3;1H
InChI Key:
HDRXZJPWHTXQRI-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C1Sc2ccccc2N(C(=O)C1OC(=O)C)CCN(C)C.Cl
EC Number:
245-707-7
NSC Number:
759576
Properties
Complexity:
565
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
450.138g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
450.978g/mol
Monoisotopic Mass:
450.138g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
84.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
Literature
| Title | Journal |
|---|---|
| Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis. | Bioorganic & medicinal chemistry letters 20101101 |
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