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141177-57-3 | 4,6(1H,5H)-Pyrimidinedione, 5-[[(3-chlorophenyl)amino]methyl]dihydro-1-[[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]amino]-3-phenyl-2-thioxo-
CAS No: 141177-57-3 Catalog No: AG001G0X MDL No:
Product Description
Catalog Number:
AG001G0X
Chemical Name:
4,6(1H,5H)-Pyrimidinedione, 5-[[(3-chlorophenyl)amino]methyl]dihydro-1-[[2-oxo-2-(10H-phenothiazin-10-yl)ethyl]amino]-3-phenyl-2-thioxo-
CAS Number:
141177-57-3
Molecular Formula:
C31H24ClN5O3S2
Molecular Weight:
614.1370
IUPAC Name:
5-[(3-chloroanilino)methyl]-1-[(2-oxo-2-phenothiazin-10-ylethyl)amino]-3-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
InChI:
InChI=1S/C31H24ClN5O3S2/c32-20-9-8-10-21(17-20)33-18-23-29(39)35(22-11-2-1-3-12-22)31(41)37(30(23)40)34-19-28(38)36-24-13-4-6-15-26(24)42-27-16-7-5-14-25(27)36/h1-17,23,33-34H,18-19H2
InChI Key:
FTIKOKWCUILSKR-UHFFFAOYSA-N
SMILES:
Clc1cccc(c1)NCC1C(=O)N(NCC(=O)N2c3ccccc3Sc3c2cccc3)C(=S)N(C1=O)c1ccccc1
Properties
Complexity:
1010
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
613.101g/mol
Formal Charge:
0
Heavy Atom Count:
42
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
614.135g/mol
Monoisotopic Mass:
613.101g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
142A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
6.3
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