(4S)-4-benzyl-3-[(E)-3-phenylsulfanylprop-2-enoyl]-1,3-oxazolidin-2-one

C19H17NO3S — CID 10449860

IUPAC(4S)-4-benzyl-3-[(E)-3-phenylsulfanylprop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/Sc1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H17NO3S/c21-18(11-12-24-17-9-5-2-6-10-17)20-16(14-23-19(20)22)13-15-7-3-1-4-8-15/h1-12,16H,13-14H2/b12-11+/t16-/m0/s1
InChIKeyMBHAMWJTZASERZ-PCUGXKRQSA-N
MW339.42 g/mol
LogP3.88
Rot. Bonds5

About (4S)-4-benzyl-3-[(E)-3-phenylsulfanylprop-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(E)-3-phenylsulfanylprop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 10449860) has the molecular formula C19H17NO3S and a molecular weight of 339.42 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(E)-3-phenylsulfanylprop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(E)-3-phenylsulfanylprop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID10449860
Molecular FormulaC19H17NO3S
Molecular Weight339.42 g/mol
Exact Mass339.09
IUPAC Name(4S)-4-benzyl-3-[(E)-3-phenylsulfanylprop-2-enoyl]-1,3-oxazolidin-2-one
SMILESO=C(/C=C/Sc1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C19H17NO3S/c21-18(11-12-24-17-9-5-2-6-10-17)20-16(14-23-19(20)22)13-15-7-3-1-4-8-15/h1-12,16H,13-14H2/b12-11+/t16-/m0/s1
InChIKeyMBHAMWJTZASERZ-PCUGXKRQSA-N
XLogP3.88
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 53.88
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

(S)-4-Benzyl-3-(prop-2-enoyl)-1,3-oxazolidin-2-one
CID 9837531
(4S)-4-benzyl-3-[(2E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 10470464
(4R)-4-benzyl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 13296275
(4S)-4-Benzyl-3-(3-phenylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 53978559
(4S)-4-benzyl-3-[(E)-3-(3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 10381663
(4S)-4-benzyl-3-[3-(3-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 53975957
(4S)-3-[2-[(2R)-2-(4-fluorophenyl)propyl]sulfanylacetyl]-4-phenyl-1,3-oxazolidin-2-one
CID 57697255
(4S)-4-Benzyl-3-[(2E)-3-(2,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 59131023
(4S)-4-benzyl-3-[3-(2,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 67212024
4-Benzyl-3-[3-(2,4-difluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 67212099
(4R)-4-benzyl-3-[(2E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 67232137
(4R)-4-benzyl-3-[3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 67232138

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(E)-3-phenylsulfanylprop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(E)-3-phenylsulfanylprop-2-enoyl]-1,3-oxazolidin-2-one (CID 10449860) is (4S)-4-benzyl-3-[(E)-3-phenylsulfanylprop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(E)-3-phenylsulfanylprop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(E)-3-phenylsulfanylprop-2-enoyl]-1,3-oxazolidin-2-one is O=C(/C=C/Sc1ccccc1)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(E)-3-phenylsulfanylprop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is MBHAMWJTZASERZ-PCUGXKRQSA-N. The full InChI is InChI=1S/C19H17NO3S/c21-18(11-12-24-17-9-5-2-6-10-17)20-16(14-23-19(20)22)13-15-7-3-1-4-8-15/h1-12,16H,13-14H2/b12-11+/t16-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(E)-3-phenylsulfanylprop-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(E)-3-phenylsulfanylprop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 339.42 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(E)-3-phenylsulfanylprop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10449860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).