3-[3-[3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one

C22H16N2O5S — CID 75939954

About 3-[3-[3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one

3-[3-[3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 75939954) has the molecular formula C22H16N2O5S and a molecular weight of 420.45 g/mol. Its IUPAC name is 3-[3-[3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[3-[3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 75939954
• Molecular Formula: C22H16N2O5S
• Molecular Weight: 420.45 g/mol
• Exact Mass: 420.08
• IUPAC Name: 3-[3-[3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one
• SMILES: O=C(C=Cc1ccc(-c2ccccc2[N+](=O)[O-])s1)c1cccc(N2CCOC2=O)c1
• InChI: InChI=1S/C22H16N2O5S/c25-20(15-4-3-5-16(14-15)23-12-13-29-22(23)26)10-8-17-9-11-21(30-17)18-6-1-2-7-19(18)24(27)28/h1-11,14H,12-13H2
• InChIKey: SRBDZATXLPOZQR-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 89.75 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.45
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of 3-[3-[3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one (CID 75939954) is 3-[3-[3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[3-[3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[3-[3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one is O=C(C=Cc1ccc(-c2ccccc2[N+](=O)[O-])s1)c1cccc(N2CCOC2=O)c1.

What is the InChIKey of 3-[3-[3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?

The InChIKey is SRBDZATXLPOZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N2O5S/c25-20(15-4-3-5-16(14-15)23-12-13-29-22(23)26)10-8-17-9-11-21(30-17)18-6-1-2-7-19(18)24(27)28/h1-11,14H,12-13H2.

What are the key properties of 3-[3-[3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one?

3-[3-[3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 420.45 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[5-(2-nitrophenyl)thiophen-2-yl]prop-2-enoyl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 75939954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).