(4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one

C20H19NO4S — CID 102459011

IUPAC(4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1ccccc1)N1C(=O)OC[C@@H]1CS(=O)Cc1ccccc1
InChIInChI=1S/C20H19NO4S/c22-19(12-11-16-7-3-1-4-8-16)21-18(13-25-20(21)23)15-26(24)14-17-9-5-2-6-10-17/h1-12,18H,13-15H2/b12-11+/t18-,26?/m1/s1
InChIKeyVMNLZXCEVSKZIY-KIRMFEMZSA-N
MW369.44 g/mol
LogP3.00
Rot. Bonds6

About (4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one

(4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 102459011) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is (4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID102459011
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name(4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/c1ccccc1)N1C(=O)OC[C@@H]1CS(=O)Cc1ccccc1
InChIInChI=1S/C20H19NO4S/c22-19(12-11-16-7-3-1-4-8-16)21-18(13-25-20(21)23)15-26(24)14-17-9-5-2-6-10-17/h1-12,18H,13-15H2/b12-11+/t18-,26?/m1/s1
InChIKeyVMNLZXCEVSKZIY-KIRMFEMZSA-N
XLogP3.00
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 53.00
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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Related Compounds

4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 22228455
4-[3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile
CID 67211799
(4R)-4-benzyl-3-[3-(3,4-dichlorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 68873147
3-[(E)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-oxoprop-1-enyl]benzonitrile
CID 68917235
(4S)-4-benzyl-3-[3-(3-nitrophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 91059689
4-benzyl-3-pent-2-enoyl-1,3-oxazolidin-2-one
CID 72740960
(4S)-4-benzyl-3-[(E)-3-(4-chloro-3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 138666361
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358
(4R)-4-benzhydryl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 11760765
(4S)-4-benzyl-3-[(E)-3-[2-(trifluoromethyl)phenyl]prop-2-enoyl]-1,3-oxazolidin-2-one
CID 170696045
(4S)-4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 11130206
4-benzyl-3-(2-phenylacetyl)-1,3-oxazolidin-2-one
CID 15597771

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one (CID 102459011) is (4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one is O=C(/C=C/c1ccccc1)N1C(=O)OC[C@@H]1CS(=O)Cc1ccccc1.
What is the InChIKey of (4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is VMNLZXCEVSKZIY-KIRMFEMZSA-N. The full InChI is InChI=1S/C20H19NO4S/c22-19(12-11-16-7-3-1-4-8-16)21-18(13-25-20(21)23)15-26(24)14-17-9-5-2-6-10-17/h1-12,18H,13-15H2/b12-11+/t18-,26?/m1/s1.
What are the key properties of (4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one?
(4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 369.44 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(benzylsulfinylmethyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 102459011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).