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141177-50-6 | 4,6(1H,5H)-Pyrimidinedione, dihydro-5-[[(2-methylphenyl)amino]methyl]-1-[[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]amino]-3-phenyl-2-thioxo-
CAS No: 141177-50-6 Catalog No: AG001FZV MDL No:
Product Description
Catalog Number:
AG001FZV
Chemical Name:
4,6(1H,5H)-Pyrimidinedione, dihydro-5-[[(2-methylphenyl)amino]methyl]-1-[[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]amino]-3-phenyl-2-thioxo-
CAS Number:
141177-50-6
Molecular Formula:
C32H27N5O3S2
Molecular Weight:
593.7185
IUPAC Name:
5-[(2-methylanilino)methyl]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
InChI:
InChI=1S/C32H27N5O3S2/c1-21-11-5-6-14-24(21)33-19-23-30(39)35(22-12-3-2-4-13-22)32(41)37(31(23)40)34-20-29(38)36-25-15-7-9-17-27(25)42-28-18-10-8-16-26(28)36/h2-18,23,33-34H,19-20H2,1H3
InChI Key:
NQUNPQRDLJNKMB-UHFFFAOYSA-N
SMILES:
O=C1C(CNc2ccccc2C)C(=O)N(C(=S)N1NCC(=O)N1c2ccccc2Sc2c1cccc2)c1ccccc1
Properties
Complexity:
1000
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
593.156g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
593.72g/mol
Monoisotopic Mass:
593.156g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6
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