(5S)-5-[(dibenzylamino)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one

C23H22N4O5 — CID 94908988

IUPAC(5S)-5-[(dibenzylamino)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CN(Cc2ccccc2)Cc2ccccc2)CN1/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C23H22N4O5/c28-23-26(24-13-20-11-12-22(31-20)27(29)30)17-21(32-23)16-25(14-18-7-3-1-4-8-18)15-19-9-5-2-6-10-19/h1-13,21H,14-17H2/b24-13+/t21-/m0/s1
InChIKeyYNSAYQQRWYZWMG-UQQIOGDDSA-N
MW434.45 g/mol
LogP4.04
Rot. Bonds9

About (5S)-5-[(dibenzylamino)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one

(5S)-5-[(dibenzylamino)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one (PubChem CID 94908988) has the molecular formula C23H22N4O5 and a molecular weight of 434.45 g/mol. Its IUPAC name is (5S)-5-[(dibenzylamino)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5S)-5-[(dibenzylamino)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
PubChem CID94908988
Molecular FormulaC23H22N4O5
Molecular Weight434.45 g/mol
Exact Mass434.16
IUPAC Name(5S)-5-[(dibenzylamino)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
SMILESO=C1O[C@@H](CN(Cc2ccccc2)Cc2ccccc2)CN1/N=C/c1ccc([N+](=O)[O-])o1
InChIInChI=1S/C23H22N4O5/c28-23-26(24-13-20-11-12-22(31-20)27(29)30)17-21(32-23)16-25(14-18-7-3-1-4-8-18)15-19-9-5-2-6-10-19/h1-13,21H,14-17H2/b24-13+/t21-/m0/s1
InChIKeyYNSAYQQRWYZWMG-UQQIOGDDSA-N
XLogP4.04
TPSA101.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.45
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(methylsulfinylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 71604426
[3-[(5-nitrofuran-2-yl)methylideneamino]-2-oxo-1,3-oxazolidin-5-yl]methyl formate
CID 154105430
5-butyl-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride
CID 54609514
5-(morpholin-4-ium-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 24848395
(5S)-5-(morpholin-4-ylmethyl)-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride
CID 6321391
(5R)-5-methyl-3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one
CID 86294905
3-[(5-nitrofuran-2-yl)methylideneamino]-5-[(4-oxidomorpholin-4-ium-4-yl)methyl]-1,3-oxazolidin-2-one;hydrochloride
CID 129318862
3-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-5-[(2,2,3,3,5,5,6,6-octadeuteriomorpholin-4-yl)methyl]-1,3-oxazolidin-2-one
CID 132936162
3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-5-[[1-[(5-nitrofuran-2-yl)methyl]piperidin-1-ium-1-yl]methyl]-1,3-oxazolidin-2-one iodide
CID 54605264
1-[(E)-(5-nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
CID 6604200
3-(benzylideneamino)-5-(chloromethyl)-1,3-oxazolidin-2-one
CID 54192964
2,4-Imidazolidinedione, 1-[[(5-nitro-2-furanyl)methylene]amino]-, sodium salt (1:1)
CID 77176029

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(dibenzylamino)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one?
The IUPAC name of (5S)-5-[(dibenzylamino)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one (CID 94908988) is (5S)-5-[(dibenzylamino)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5S)-5-[(dibenzylamino)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one?
The canonical SMILES for (5S)-5-[(dibenzylamino)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one is O=C1O[C@@H](CN(Cc2ccccc2)Cc2ccccc2)CN1/N=C/c1ccc([N+](=O)[O-])o1.
What is the InChIKey of (5S)-5-[(dibenzylamino)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one?
The InChIKey is YNSAYQQRWYZWMG-UQQIOGDDSA-N. The full InChI is InChI=1S/C23H22N4O5/c28-23-26(24-13-20-11-12-22(31-20)27(29)30)17-21(32-23)16-25(14-18-7-3-1-4-8-18)15-19-9-5-2-6-10-19/h1-13,21H,14-17H2/b24-13+/t21-/m0/s1.
What are the key properties of (5S)-5-[(dibenzylamino)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one?
(5S)-5-[(dibenzylamino)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one has a molecular weight of 434.45 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(dibenzylamino)methyl]-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one is sourced from PubChem (CID 94908988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).