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69929-15-3 | Propanoic acid,3-[[5-[2-[4-[(2-cyanoethyl)ethylamino]phenyl]diazenyl]-1,2,4-thiadiazol-3-yl]thio]-,methyl ester
CAS No: 69929-15-3 Catalog No: AG005H1M MDL No:
Product Description
Catalog Number:
AG005H1M
Chemical Name:
Propanoic acid,3-[[5-[2-[4-[(2-cyanoethyl)ethylamino]phenyl]diazenyl]-1,2,4-thiadiazol-3-yl]thio]-,methyl ester
CAS Number:
69929-15-3
Molecular Formula:
C17H20N6O2S2
Molecular Weight:
404.5097
IUPAC Name:
methyl 3-[[5-[[4-[2-cyanoethyl(ethyl)amino]phenyl]diazenyl]-1,2,4-thiadiazol-3-yl]sulfanyl]propanoate
InChI:
InChI=1S/C17H20N6O2S2/c1-3-23(11-4-10-18)14-7-5-13(6-8-14)20-21-16-19-17(22-27-16)26-12-9-15(24)25-2/h5-8H,3-4,9,11-12H2,1-2H3
InChI Key:
GGYJFRFXNKBWKW-UHFFFAOYSA-N
SMILES:
N#CCCN(c1ccc(cc1)N=Nc1snc(n1)SCCC(=O)OC)CC
EC Number:
274-221-8
Properties
Complexity:
533
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
404.109g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
10
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
404.507g/mol
Monoisotopic Mass:
404.109g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
157A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.7
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