3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one

C15H15N3O4S — CID 71998112

IUPAC3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1cc([N+](=O)[O-])ccc1NCCc1cccs1
InChIInChI=1S/C15H15N3O4S/c19-15-17(7-8-22-15)14-10-11(18(20)21)3-4-13(14)16-6-5-12-2-1-9-23-12/h1-4,9-10,16H,5-8H2
InChIKeyXHCSXPYBTKDYBZ-UHFFFAOYSA-N
MW333.37 g/mol
LogP3.27
Rot. Bonds6

About 3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one

3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one (PubChem CID 71998112) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one
PubChem CID71998112
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1OCCN1c1cc([N+](=O)[O-])ccc1NCCc1cccs1
InChIInChI=1S/C15H15N3O4S/c19-15-17(7-8-22-15)14-10-11(18(20)21)3-4-13(14)16-6-5-12-2-1-9-23-12/h1-4,9-10,16H,5-8H2
InChIKeyXHCSXPYBTKDYBZ-UHFFFAOYSA-N
XLogP3.27
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[2-[2-(dimethylamino)ethylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
CID 133447063
3-[2-[3-(1H-indol-3-yl)propylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
CID 133320785
5-nitro-2-(2-thiophen-2-ylethylamino)benzenesulfonamide
CID 71944701
3-[2-[[4-(2-chlorophenyl)oxan-4-yl]methylamino]-5-nitrophenyl]-1,3-oxazolidin-2-one
CID 133319989
4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 23104820
3-[5-nitro-2-[(1-phenyl-3-propan-2-ylpyrazol-4-yl)methylamino]phenyl]-1,3-oxazolidin-2-one
CID 133380192
2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 62144010
3-nitro-4-(2-thiophen-2-ylethylamino)benzonitrile
CID 39772802
3-fluoro-5-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 60877639
2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzamide
CID 62072619
5-nitro-2-piperidin-1-yl-N-(2-thiophen-2-ylethyl)benzamide
CID 26313236
3-bromo-5-nitro-N-(2-thiophen-2-ylethyl)pyridin-2-amine
CID 79534692

Frequently Asked Questions

What is the IUPAC name of 3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one (CID 71998112) is 3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one is O=C1OCCN1c1cc([N+](=O)[O-])ccc1NCCc1cccs1.
What is the InChIKey of 3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is XHCSXPYBTKDYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c19-15-17(7-8-22-15)14-10-11(18(20)21)3-4-13(14)16-6-5-12-2-1-9-23-12/h1-4,9-10,16H,5-8H2.
What are the key properties of 3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one?
3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 333.37 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-nitro-2-(2-thiophen-2-ylethylamino)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71998112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).