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methyl,(2S)-2-[5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,4-dioxo-1

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摘 要: methyl,(2S)-2-[5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,4-dioxo-1,,3-thiazolidin-3-yl]propanoate,Canonical SMILES: CC(C(=O)OC)N1C(=O)C(=CC2=CC=C(O2)N3CCCCCC3)SC1=O,Isomeric SMILES: C[C@@H](C(=O)OC)N1C(=O)C(=CC2=CC=C(O2)N3CCCCCC3)SC1=O,InChI: InC
[Synonyms]

[Structure]
 methyl,(2S)-2-[5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,4-dioxo-1

[ Properties Computed from Structure]
Molecular Weight378.44268 [g/mol]
Molecular FormulaC18H22N2O5S
XLogP2.4
H-Bond Donor0
H-Bond Acceptor6
Rotatable Bond Count5
Exact Mass378.124943
MonoIsotopic Mass378.124943
Topological Polar Surface Area80.1
Heavy Atom Count26
Formal Charge0
Complexity600
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: methyl
(2S)-2-[5-[[5-(azepan-1-yl)furan-2-yl]methylidene]-2,4-dioxo-1,
3-thiazolidin-3-yl]propanoate
Canonical SMILES: CC(C(=O)OC)N1C(=O)C(=CC2=CC=C(O2)N3CCCCCC3)SC1=O
Isomeric SMILES: C[C@@H](C(=O)OC)N1C(=O)C(=CC2=CC=C(O2)N3CCCCCC3)SC1=O
InChI: InChI=1/C18H22N2O5S/c1-12(17(22)24-2)20-16(21)14(26-18(20)23)11-13-7-8-
15(25-13)19-9-5-3-4-6-10-19/h7-8,11-12H,3-6,9-10H2,1-2H3/t12-/m0/s1

 
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