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121608-34-2 | 4,6(1H,5H)-Pyrimidinedione, 1-(2,5-dichlorophenyl)dihydro-3-[4-(4-morpholinyl)phenyl]-5-[(3-nitrophenyl)methylene]-2-thioxo-
CAS No: 121608-34-2 Catalog No: AG0015EQ MDL No:
Product Description
Catalog Number:
AG0015EQ
Chemical Name:
4,6(1H,5H)-Pyrimidinedione, 1-(2,5-dichlorophenyl)dihydro-3-[4-(4-morpholinyl)phenyl]-5-[(3-nitrophenyl)methylene]-2-thioxo-
CAS Number:
121608-34-2
Molecular Formula:
C27H20Cl2N4O5S
Molecular Weight:
583.4425
IUPAC Name:
1-(2,5-dichlorophenyl)-3-(4-morpholin-4-ylphenyl)-5-[(3-nitrophenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
InChI:
InChI=1S/C27H20Cl2N4O5S/c28-18-4-9-23(29)24(16-18)32-26(35)22(15-17-2-1-3-21(14-17)33(36)37)25(34)31(27(32)39)20-7-5-19(6-8-20)30-10-12-38-13-11-30/h1-9,14-16H,10-13H2
InChI Key:
TWNDMJRBEQOBAA-UHFFFAOYSA-N
SMILES:
Clc1ccc(c(c1)N1C(=S)N(c2ccc(cc2)N2CCOCC2)C(=O)C(=Cc2cccc(c2)[N+](=O)[O-])C1=O)Cl
Properties
Complexity:
995
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
582.053g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
583.44g/mol
Monoisotopic Mass:
582.053g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
131A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
5.9
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