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141177-58-4 | 4,6(1H,5H)-Pyrimidinedione, dihydro-5-[(1-naphthalenylamino)methyl]-1-[[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]amino]-3-phenyl-2-thioxo-
CAS No: 141177-58-4 Catalog No: AG001G0W MDL No:
Product Description
Catalog Number:
AG001G0W
Chemical Name:
4,6(1H,5H)-Pyrimidinedione, dihydro-5-[(1-naphthalenylamino)methyl]-1-[[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]amino]-3-phenyl-2-thioxo-
CAS Number:
141177-58-4
Molecular Formula:
C35H27N5O3S2
Molecular Weight:
629.7506
IUPAC Name:
5-[(naphthalen-1-ylamino)methyl]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
InChI:
InChI=1S/C35H27N5O3S2/c41-32(39-28-17-6-8-19-30(28)45-31-20-9-7-18-29(31)39)22-37-40-34(43)26(33(42)38(35(40)44)24-13-2-1-3-14-24)21-36-27-16-10-12-23-11-4-5-15-25(23)27/h1-20,26,36-37H,21-22H2
InChI Key:
LFTCECAXYCYEHX-UHFFFAOYSA-N
SMILES:
O=C1N(NCC(=O)N2c3ccccc3Sc3c2cccc3)C(=S)N(C(=O)C1CNc1cccc2c1cccc2)c1ccccc1
Properties
Complexity:
1090
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
629.156g/mol
Formal Charge:
0
Heavy Atom Count:
45
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
629.753g/mol
Monoisotopic Mass:
629.156g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.9
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