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89813-69-4 | 1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-2,3-diphenyl-, trans-
CAS No: 89813-69-4 Catalog No: AG0086MC MDL No:
Product Description
Catalog Number:
AG0086MC
Chemical Name:
1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-2,3-diphenyl-, trans-
CAS Number:
89813-69-4
Molecular Formula:
C21H17NOS
Molecular Weight:
331.4308
IUPAC Name:
2,3-diphenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
InChI:
InChI=1S/C21H17NOS/c23-21-19(15-9-3-1-4-10-15)20(16-11-5-2-6-12-16)24-18-14-8-7-13-17(18)22-21/h1-14,19-20H,(H,22,23)
InChI Key:
ZMHDICIGXUPXID-UHFFFAOYSA-N
SMILES:
O=C1Nc2ccccc2S[C@H]([C@@H]1c1ccccc1)c1ccccc1
Properties
Complexity:
428
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
331.103g/mol
Formal Charge:
0
Heavy Atom Count:
24
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
331.433g/mol
Monoisotopic Mass:
331.103g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.4A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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