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139356-76-6 | 4,6(1H,5H)-Pyrimidinedione, 5-[[(3-chlorophenyl)amino]methyl]dihydro-1-(2-methylphenyl)-3-(4-phenyl-2-thiazolyl)-2-thioxo-
CAS No: 139356-76-6 Catalog No: AG001AUM MDL No:
Product Description
Catalog Number:
AG001AUM
Chemical Name:
4,6(1H,5H)-Pyrimidinedione, 5-[[(3-chlorophenyl)amino]methyl]dihydro-1-(2-methylphenyl)-3-(4-phenyl-2-thiazolyl)-2-thioxo-
CAS Number:
139356-76-6
Molecular Formula:
C27H21ClN4O2S2
Molecular Weight:
533.0642
IUPAC Name:
5-[(3-chloroanilino)methyl]-1-(2-methylphenyl)-3-(4-phenyl-1,3-thiazol-2-yl)-2-sulfanylidene-1,3-diazinane-4,6-dione
InChI:
InChI=1S/C27H21ClN4O2S2/c1-17-8-5-6-13-23(17)31-24(33)21(15-29-20-12-7-11-19(28)14-20)25(34)32(27(31)35)26-30-22(16-36-26)18-9-3-2-4-10-18/h2-14,16,21,29H,15H2,1H3
InChI Key:
UTNBZJOYXRPIJX-UHFFFAOYSA-N
SMILES:
Clc1cccc(c1)NCC1C(=O)N(c2scc(n2)c2ccccc2)C(=S)N(C1=O)c1ccccc1C
Properties
Complexity:
826
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
532.079g/mol
Formal Charge:
0
Heavy Atom Count:
36
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
533.061g/mol
Monoisotopic Mass:
532.079g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
126A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.7
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