(4R)-3-[2-(benzylsulfanylamino)-1-pyridin-3-ylethenyl]-4-phenyl-1,3-oxazolidin-2-one

C23H21N3O2S — CID 173292721

IUPAC(4R)-3-[2-(benzylsulfanylamino)-1-pyridin-3-ylethenyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@@H](c2ccccc2)N1C(=CNSCc1ccccc1)c1cccnc1
InChIInChI=1S/C23H21N3O2S/c27-23-26(22(16-28-23)19-10-5-2-6-11-19)21(20-12-7-13-24-14-20)15-25-29-17-18-8-3-1-4-9-18/h1-15,22,25H,16-17H2/t22-/m0/s1
InChIKeyTVOZYCPVXQZAME-QFIPXVFZSA-N
MW403.51 g/mol
LogP5.01
Rot. Bonds7

About (4R)-3-[2-(benzylsulfanylamino)-1-pyridin-3-ylethenyl]-4-phenyl-1,3-oxazolidin-2-one

(4R)-3-[2-(benzylsulfanylamino)-1-pyridin-3-ylethenyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 173292721) has the molecular formula C23H21N3O2S and a molecular weight of 403.51 g/mol. Its IUPAC name is (4R)-3-[2-(benzylsulfanylamino)-1-pyridin-3-ylethenyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-[2-(benzylsulfanylamino)-1-pyridin-3-ylethenyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID173292721
Molecular FormulaC23H21N3O2S
Molecular Weight403.51 g/mol
Exact Mass403.14
IUPAC Name(4R)-3-[2-(benzylsulfanylamino)-1-pyridin-3-ylethenyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESO=C1OC[C@@H](c2ccccc2)N1C(=CNSCc1ccccc1)c1cccnc1
InChIInChI=1S/C23H21N3O2S/c27-23-26(22(16-28-23)19-10-5-2-6-11-19)21(20-12-7-13-24-14-20)15-25-29-17-18-8-3-1-4-9-18/h1-15,22,25H,16-17H2/t22-/m0/s1
InChIKeyTVOZYCPVXQZAME-QFIPXVFZSA-N
XLogP5.01
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-[2-(benzylsulfanylamino)-1-pyridin-3-ylethenyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-[2-(benzylsulfanylamino)-1-pyridin-3-ylethenyl]-4-phenyl-1,3-oxazolidin-2-one (CID 173292721) is (4R)-3-[2-(benzylsulfanylamino)-1-pyridin-3-ylethenyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-[2-(benzylsulfanylamino)-1-pyridin-3-ylethenyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-[2-(benzylsulfanylamino)-1-pyridin-3-ylethenyl]-4-phenyl-1,3-oxazolidin-2-one is O=C1OC[C@@H](c2ccccc2)N1C(=CNSCc1ccccc1)c1cccnc1.
What is the InChIKey of (4R)-3-[2-(benzylsulfanylamino)-1-pyridin-3-ylethenyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is TVOZYCPVXQZAME-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H21N3O2S/c27-23-26(22(16-28-23)19-10-5-2-6-11-19)21(20-12-7-13-24-14-20)15-25-29-17-18-8-3-1-4-9-18/h1-15,22,25H,16-17H2/t22-/m0/s1.
What are the key properties of (4R)-3-[2-(benzylsulfanylamino)-1-pyridin-3-ylethenyl]-4-phenyl-1,3-oxazolidin-2-one?
(4R)-3-[2-(benzylsulfanylamino)-1-pyridin-3-ylethenyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 403.51 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-[2-(benzylsulfanylamino)-1-pyridin-3-ylethenyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 173292721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).