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141177-55-1 | 4,6(1H,5H)-Pyrimidinedione, dihydro-5-[[(3-nitrophenyl)amino]methyl]-1-[[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]amino]-3-phenyl-2-thioxo-
CAS No: 141177-55-1 Catalog No: AG001G0Z MDL No:
Product Description
Catalog Number:
AG001G0Z
Chemical Name:
4,6(1H,5H)-Pyrimidinedione, dihydro-5-[[(3-nitrophenyl)amino]methyl]-1-[[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]amino]-3-phenyl-2-thioxo-
CAS Number:
141177-55-1
Molecular Formula:
C31H24N6O5S2
Molecular Weight:
624.6895
IUPAC Name:
5-[(3-nitroanilino)methyl]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
InChI:
InChI=1S/C31H24N6O5S2/c38-28(35-24-13-4-6-15-26(24)44-27-16-7-5-14-25(27)35)19-33-36-30(40)23(18-32-20-9-8-12-22(17-20)37(41)42)29(39)34(31(36)43)21-10-2-1-3-11-21/h1-17,23,32-33H,18-19H2
InChI Key:
JFMMFRLCVOUACE-UHFFFAOYSA-N
SMILES:
O=C1C(CNc2cccc(c2)[N+](=O)[O-])C(=O)N(C(=S)N1NCC(=O)N1c2ccccc2Sc2c1cccc2)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:
624.125g/mol
Formal Charge:
0
Heavy Atom Count:
44
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
624.69g/mol
Monoisotopic Mass:
624.125g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
188A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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