(E)-3-[(2R,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]prop-2-enal

C20H21NO4S — CID 14104055

IUPAC(E)-3-[(2R,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]prop-2-enal
SMILESCc1ccc(S(=O)(=O)N2[C@H](C)[C@H](c3ccccc3)O[C@@H]2/C=C/C=O)cc1
InChIInChI=1S/C20H21NO4S/c1-15-10-12-18(13-11-15)26(23,24)21-16(2)20(17-7-4-3-5-8-17)25-19(21)9-6-14-22/h3-14,16,19-20H,1-2H3/b9-6+/t16-,19-,20-/m1/s1
InChIKeyICDSOILJZVSHBX-SBKFIPSWSA-N
MW371.46 g/mol
LogP3.23
Rot. Bonds5

About (E)-3-[(2R,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]prop-2-enal

(E)-3-[(2R,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]prop-2-enal (PubChem CID 14104055) has the molecular formula C20H21NO4S and a molecular weight of 371.46 g/mol. Its IUPAC name is (E)-3-[(2R,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(2R,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]prop-2-enal
PubChem CID14104055
Molecular FormulaC20H21NO4S
Molecular Weight371.46 g/mol
Exact Mass371.12
IUPAC Name(E)-3-[(2R,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]prop-2-enal
SMILESCc1ccc(S(=O)(=O)N2[C@H](C)[C@H](c3ccccc3)O[C@@H]2/C=C/C=O)cc1
InChIInChI=1S/C20H21NO4S/c1-15-10-12-18(13-11-15)26(23,24)21-16(2)20(17-7-4-3-5-8-17)25-19(21)9-6-14-22/h3-14,16,19-20H,1-2H3/b9-6+/t16-,19-,20-/m1/s1
InChIKeyICDSOILJZVSHBX-SBKFIPSWSA-N
XLogP3.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2R,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]prop-2-enal?
The IUPAC name of (E)-3-[(2R,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]prop-2-enal (CID 14104055) is (E)-3-[(2R,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[(2R,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]prop-2-enal?
The canonical SMILES for (E)-3-[(2R,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]prop-2-enal is Cc1ccc(S(=O)(=O)N2[C@H](C)[C@H](c3ccccc3)O[C@@H]2/C=C/C=O)cc1.
What is the InChIKey of (E)-3-[(2R,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]prop-2-enal?
The InChIKey is ICDSOILJZVSHBX-SBKFIPSWSA-N. The full InChI is InChI=1S/C20H21NO4S/c1-15-10-12-18(13-11-15)26(23,24)21-16(2)20(17-7-4-3-5-8-17)25-19(21)9-6-14-22/h3-14,16,19-20H,1-2H3/b9-6+/t16-,19-,20-/m1/s1.
What are the key properties of (E)-3-[(2R,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]prop-2-enal?
(E)-3-[(2R,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]prop-2-enal has a molecular weight of 371.46 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2R,4R,5S)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]prop-2-enal is sourced from PubChem (CID 14104055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).