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87833-86-1 | 1,5-Benzothiazepine-3,4(2H,5H)-dione, 2-(4-chlorophenyl)-5-methyl-
CAS No: 87833-86-1 Catalog No: AG004H7F MDL No:
Product Description
Catalog Number:
AG004H7F
Chemical Name:
1,5-Benzothiazepine-3,4(2H,5H)-dione, 2-(4-chlorophenyl)-5-methyl-
CAS Number:
87833-86-1
Molecular Formula:
C16H12ClNO2S
Molecular Weight:
317.7900
IUPAC Name:
2-(4-chlorophenyl)-5-methyl-1,5-benzothiazepine-3,4-dione
InChI:
InChI=1S/C16H12ClNO2S/c1-18-12-4-2-3-5-13(12)21-15(14(19)16(18)20)10-6-8-11(17)9-7-10/h2-9,15H,1H3
InChI Key:
RDBCURQHJROKIT-UHFFFAOYSA-N
SMILES:
Clc1ccc(cc1)C1Sc2ccccc2N(C(=O)C1=O)C
Properties
Complexity:
423
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
317.028g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
317.787g/mol
Monoisotopic Mass:
317.028g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
62.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.8
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