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477734-59-1

477734-59-1 | 5-({2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}methylidene)-3-(1-phenylethyl)-2-sulfanylidene-

CAS No: 477734-59-1 Catalog No: AG01F2F1 MDL No:MFCD03301080

Product Description

Catalog Number:
AG01F2F1
Chemical Name:
5-({2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-3-yl}methylidene)-3-(1-phenylethyl)-2-sulfanylidene-
CAS Number:
477734-59-1
Molecular Formula:
C27H29N5O3S2
Molecular Weight:
535.6809
MDL Number:
MFCD03301080
IUPAC Name:
(5Z)-5-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]-9-methyl-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
InChI:
InChI=1S/C27H29N5O3S2/c1-18-7-6-10-31-23(18)28-24(30-13-11-29(12-14-30)15-16-33)21(25(31)34)17-22-26(35)32(27(36)37-22)19(2)20-8-4-3-5-9-20/h3-10,17,19,33H,11-16H2,1-2H3/b22-17-
InChI Key:
FIPNOCXUXRPFGK-XLNRJJMWSA-N
SMILES:
OCCN1CCN(CC1)c1nc2c(C)cccn2c(=O)c1/C=C/1\SC(=S)N(C1=O)C(c1ccccc1)C

Properties

Complexity:
1130  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
1  
Exact Mass:
535.171g/mol
Formal Charge:
0
Heavy Atom Count:
37  
Hydrogen Bond Acceptor Count:
8  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
535.681g/mol
Monoisotopic Mass:
535.171g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
137A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9  

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