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181145-52-8 | 2H-Pyrazolo(3,4-c)(2,1)benzothiazepin-4(9H)-one, 2,9-dimethyl-, O-(2-( 4-morpholinyl)ethyl)oxime, 10,10-dioxide, (Z)-2-butenedioate (1
CAS No: 181145-52-8 Catalog No: AG00B2HQ MDL No:
Product Description
Catalog Number:
AG00B2HQ
Chemical Name:
2H-Pyrazolo(3,4-c)(2,1)benzothiazepin-4(9H)-one, 2,9-dimethyl-, O-(2-( 4-morpholinyl)ethyl)oxime, 10,10-dioxide, (Z)-2-butenedioate (1
CAS Number:
181145-52-8
IUPAC Name:
(E)-but-2-enedioic acid;(E)-2,5-dimethyl-N-(2-morpholin-4-ylethoxy)-4,4-dioxopyrazolo[3,4-c][2,1]benzothiazepin-10-imine
InChI:
InChI=1S/C18H23N5O4S.C4H4O4/c1-21-13-15-17(20-27-12-9-23-7-10-26-11-8-23)14-5-3-4-6-16(14)22(2)28(24,25)18(15)19-21;5-3(6)1-2-4(7)8/h3-6,13H,7-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b20-17+;2-1+
InChI Key:
TYHXTVNIVMCRIX-ZUTPTFRTSA-N
Properties
Complexity:
795
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
2
Exact Mass:
521.158g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
521.545g/mol
Monoisotopic Mass:
521.158g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
172A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
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