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Home > Nitro Compounds > 685109-11-9
685109-11-9 | (5E)-3-ethyl-5-{[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene}-1,3-thiazolidine-2,4-dione
CAS No: 685109-11-9 Catalog No: AG00IWBU MDL No:MFCD03617605
Product Description
Catalog Number:
AG00IWBU
Chemical Name:
(5E)-3-ethyl-5-{[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene}-1,3-thiazolidine-2,4-dione
CAS Number:
685109-11-9
Molecular Formula:
C17H20N4O4S
Molecular Weight:
376.4301
MDL Number:
MFCD03617605
IUPAC Name:
3-ethyl-5-[[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]methylidene]-1,3-thiazolidine-2,4-dione
InChI:
InChI=1S/C17H20N4O4S/c1-3-20-16(22)15(26-17(20)23)11-12-4-5-13(14(10-12)21(24)25)19-8-6-18(2)7-9-19/h4-5,10-11H,3,6-9H2,1-2H3
InChI Key:
HVPDAMYBSPLVBG-UHFFFAOYSA-N
SMILES:
CCN1C(=O)S/C(=C/c2ccc(c(c2)[N+](=O)[O-])N2CCN(CC2)C)/C1=O
Properties
Complexity:
612
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
376.121g/mol
Formal Charge:
0
Heavy Atom Count:
26
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
376.431g/mol
Monoisotopic Mass:
376.121g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
115A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
2.5
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