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94098-32-5 | 1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-3-hydroxy-2-phenyl-, cis-
CAS No: 94098-32-5 Catalog No: AG005V4Z MDL No:
Product Description
Catalog Number:
AG005V4Z
Chemical Name:
1,5-Benzothiazepin-4(5H)-one, 2,3-dihydro-3-hydroxy-2-phenyl-, cis-
CAS Number:
94098-32-5
Molecular Formula:
C15H13NO2S
Molecular Weight:
271.3342
IUPAC Name:
3-hydroxy-2-phenyl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
InChI:
InChI=1S/C15H13NO2S/c17-13-14(10-6-2-1-3-7-10)19-12-9-5-4-8-11(12)16-15(13)18/h1-9,13-14,17H,(H,16,18)
InChI Key:
ZUOHMTWRFCETKE-UHFFFAOYSA-N
SMILES:
O[C@H]1C(=O)Nc2c(S[C@H]1c1ccccc1)cccc2
Properties
Complexity:
330
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
271.067g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
271.334g/mol
Monoisotopic Mass:
271.067g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
74.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
Literature
| Title | Journal |
|---|---|
| Microsphere-based protease assays and screening application for lethal factor and factor Xa. | Cytometry. Part A : the journal of the International Society for Analytical Cytology 20060501 |
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