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97801-79-1 | 1,5-Benzothiazepine-3,4(2H,5H)-dione, 2-(4-methoxyphenyl)-
CAS No: 97801-79-1 Catalog No: AG005XQ3 MDL No:
Product Description
Catalog Number:
AG005XQ3
Chemical Name:
1,5-Benzothiazepine-3,4(2H,5H)-dione, 2-(4-methoxyphenyl)-
CAS Number:
97801-79-1
Molecular Formula:
C16H13NO3S
Molecular Weight:
299.3443
IUPAC Name:
2-(4-methoxyphenyl)-5H-1,5-benzothiazepine-3,4-dione
InChI:
InChI=1S/C16H13NO3S/c1-20-11-8-6-10(7-9-11)15-14(18)16(19)17-12-4-2-3-5-13(12)21-15/h2-9,15H,1H3,(H,17,19)
InChI Key:
LGFTULJJDDFVFE-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C1Sc2ccccc2NC(=O)C1=O
Properties
Complexity:
406
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
299.062g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
299.344g/mol
Monoisotopic Mass:
299.062g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
80.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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