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141177-61-9 | 4,6(1H,5H)-Pyrimidinedione, dihydro-1-[[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]amino]-3-phenyl-5-(phenylmethylene)-2-thioxo-
CAS No: 141177-61-9 Catalog No: AG001G0T MDL No:
Product Description
Catalog Number:
AG001G0T
Chemical Name:
4,6(1H,5H)-Pyrimidinedione, dihydro-1-[[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]amino]-3-phenyl-5-(phenylmethylene)-2-thioxo-
CAS Number:
141177-61-9
Molecular Formula:
C31H22N4O3S2
Molecular Weight:
562.6614
IUPAC Name:
5-benzylidene-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
InChI:
InChI=1S/C31H22N4O3S2/c36-28(34-24-15-7-9-17-26(24)40-27-18-10-8-16-25(27)34)20-32-35-30(38)23(19-21-11-3-1-4-12-21)29(37)33(31(35)39)22-13-5-2-6-14-22/h1-19,32H,20H2
InChI Key:
GGJGGGFHFBOCIE-UHFFFAOYSA-N
SMILES:
S=C1N(NCC(=O)N2c3ccccc3Sc3c2cccc3)C(=O)C(=Cc2ccccc2)C(=O)N1c1ccccc1
Properties
Complexity:
1000
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
562.113g/mol
Formal Charge:
0
Heavy Atom Count:
40
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
562.662g/mol
Monoisotopic Mass:
562.113g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
130A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
6
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