4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one

C19H19NO3S — CID 175084249

IUPAC4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)C=Cc2cccs2)C1Cc1ccccc1
InChIInChI=1S/C19H19NO3S/c1-19(2)16(13-14-7-4-3-5-8-14)20(18(22)23-19)17(21)11-10-15-9-6-12-24-15/h3-12,16H,13H2,1-2H3
InChIKeyKLVLJJZKWBZYRD-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.13
Rot. Bonds4

About 4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one

4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one (PubChem CID 175084249) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is 4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one
PubChem CID175084249
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(C(=O)C=Cc2cccs2)C1Cc1ccccc1
InChIInChI=1S/C19H19NO3S/c1-19(2)16(13-14-7-4-3-5-8-14)20(18(22)23-19)17(21)11-10-15-9-6-12-24-15/h3-12,16H,13H2,1-2H3
InChIKeyKLVLJJZKWBZYRD-UHFFFAOYSA-N
XLogP4.13
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.13
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

(4R)-4-benzyl-3-(2-chloroacetyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 11594357
(4S)-4-benzyl-3-[(E,2R)-2-tert-butyl-4-phenylbut-3-enoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 154719500
(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10937055
(4S)-4-benzyl-3-[(2S)-2-hydroxy-4-phenoxybutanoyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 102222881
(4S)-4-benzyl-3-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-5,5-dimethyl-1,3-oxazolidin-2-one
CID 10019529
(4S)-4-benzyl-5,5-dimethyl-3-[(4S,5S)-5-methyl-3-phenyl-4,5-dihydro-1,2-oxazole-4-carbonyl]-1,3-oxazolidin-2-one
CID 101225192
(4S)-4-benzyl-3-tert-butyl-5,5-dimethyl-1,3-oxazolidin-2-one
CID 176760746
2-methyl-1-(3-thiophen-2-ylprop-2-enoyl)pyrrolidine-3-carboxylic acid
CID 79364503
(4S)-4-benzyl-5,5-dimethyl-3-[3-(3-methylbutyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-1,3-oxazolidin-2-one
CID 10361929
(4R)-4-benzyl-3-[(5R)-3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-5,5-dimethyl-1,3-oxazolidin-2-one
CID 10201778
1-[(E)-3-thiophen-2-ylprop-2-enoyl]pyrrolidine-3-carboxylic acid
CID 63007021
(E)-3-thiophen-2-ylprop-2-enoic acid;hydrochloride
CID 88528301

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one?
The IUPAC name of 4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one (CID 175084249) is 4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(C(=O)C=Cc2cccs2)C1Cc1ccccc1.
What is the InChIKey of 4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one?
The InChIKey is KLVLJJZKWBZYRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-19(2)16(13-14-7-4-3-5-8-14)20(18(22)23-19)17(21)11-10-15-9-6-12-24-15/h3-12,16H,13H2,1-2H3.
What are the key properties of 4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one?
4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one has a molecular weight of 341.43 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5,5-dimethyl-3-(3-thiophen-2-ylprop-2-enoyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 175084249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).