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97801-78-0 | 1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-2-(4-methoxyphenyl)-
CAS No: 97801-78-0 Catalog No: AG00H7EN MDL No:
Product Description
Catalog Number:
AG00H7EN
Chemical Name:
1,5-Benzothiazepin-4(5H)-one, 3-(acetyloxy)-2-(4-methoxyphenyl)-
CAS Number:
97801-78-0
Molecular Formula:
C18H15NO4S
Molecular Weight:
341.3810
IUPAC Name:
[2-(4-methoxyphenyl)-4-oxo-5H-1,5-benzothiazepin-3-yl] acetate
InChI:
InChI=1S/C18H15NO4S/c1-11(20)23-16-17(12-7-9-13(22-2)10-8-12)24-15-6-4-3-5-14(15)19-18(16)21/h3-10H,1-2H3,(H,19,21)
InChI Key:
YRWWWPMLATUJOI-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C1=C(OC(=O)C)C(=O)Nc2c(S1)cccc2
Properties
Complexity:
525
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
341.072g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
341.381g/mol
Monoisotopic Mass:
341.072g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
89.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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