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104608-36-8 | Phosphinic acid,[[4-(2-benzothiazolyl)phenyl]methyl](2-oxo-1-pyrrolidinyl)-, ethyl ester (9CI)
CAS No: 104608-36-8 Catalog No: AG0085TL MDL No:
Product Description
Catalog Number:
AG0085TL
Chemical Name:
Phosphinic acid,[[4-(2-benzothiazolyl)phenyl]methyl](2-oxo-1-pyrrolidinyl)-, ethyl ester (9CI)
CAS Number:
104608-36-8
Molecular Formula:
C20H21N2O3PS
Molecular Weight:
400.4311
IUPAC Name:
1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl-ethoxyphosphoryl]pyrrolidin-2-one
InChI:
InChI=1S/C20H21N2O3PS/c1-2-25-26(24,22-13-5-8-19(22)23)14-15-9-11-16(12-10-15)20-21-17-6-3-4-7-18(17)27-20/h3-4,6-7,9-12H,2,5,8,13-14H2,1H3
InChI Key:
HTAUUADKDLLMRU-UHFFFAOYSA-N
SMILES:
CCOP(=O)(N1CCCC1=O)Cc1ccc(cc1)c1nc2c(s1)cccc2
Properties
Complexity:
582
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.101g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
400.433g/mol
Monoisotopic Mass:
400.101g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
87.7A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3
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