(4S)-4-benzyl-3-(3-thiophen-3-ylprop-2-enoyl)-1,3-oxazolidin-2-one

C17H15NO3S — CID 90969355

IUPAC(4S)-4-benzyl-3-(3-thiophen-3-ylprop-2-enoyl)-1,3-oxazolidin-2-one
SMILESO=C(C=Cc1ccsc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H15NO3S/c19-16(7-6-14-8-9-22-12-14)18-15(11-21-17(18)20)10-13-4-2-1-3-5-13/h1-9,12,15H,10-11H2/t15-/m0/s1
InChIKeyVWLSVWQNHVVBDB-HNNXBMFYSA-N
MW313.38 g/mol
LogP3.35
Rot. Bonds4

About (4S)-4-benzyl-3-(3-thiophen-3-ylprop-2-enoyl)-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-(3-thiophen-3-ylprop-2-enoyl)-1,3-oxazolidin-2-one (PubChem CID 90969355) has the molecular formula C17H15NO3S and a molecular weight of 313.38 g/mol. Its IUPAC name is (4S)-4-benzyl-3-(3-thiophen-3-ylprop-2-enoyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-(3-thiophen-3-ylprop-2-enoyl)-1,3-oxazolidin-2-one
PubChem CID90969355
Molecular FormulaC17H15NO3S
Molecular Weight313.38 g/mol
Exact Mass313.08
IUPAC Name(4S)-4-benzyl-3-(3-thiophen-3-ylprop-2-enoyl)-1,3-oxazolidin-2-one
SMILESO=C(C=Cc1ccsc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H15NO3S/c19-16(7-6-14-8-9-22-12-14)18-15(11-21-17(18)20)10-13-4-2-1-3-5-13/h1-9,12,15H,10-11H2/t15-/m0/s1
InChIKeyVWLSVWQNHVVBDB-HNNXBMFYSA-N
XLogP3.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-(3-thiophen-3-ylprop-2-enoyl)-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-(3-thiophen-3-ylprop-2-enoyl)-1,3-oxazolidin-2-one (CID 90969355) is (4S)-4-benzyl-3-(3-thiophen-3-ylprop-2-enoyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-(3-thiophen-3-ylprop-2-enoyl)-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-(3-thiophen-3-ylprop-2-enoyl)-1,3-oxazolidin-2-one is O=C(C=Cc1ccsc1)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-(3-thiophen-3-ylprop-2-enoyl)-1,3-oxazolidin-2-one?
The InChIKey is VWLSVWQNHVVBDB-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15NO3S/c19-16(7-6-14-8-9-22-12-14)18-15(11-21-17(18)20)10-13-4-2-1-3-5-13/h1-9,12,15H,10-11H2/t15-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-(3-thiophen-3-ylprop-2-enoyl)-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-(3-thiophen-3-ylprop-2-enoyl)-1,3-oxazolidin-2-one has a molecular weight of 313.38 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-(3-thiophen-3-ylprop-2-enoyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 90969355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).