(E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one

C19H17NO2S — CID 11278748

IUPAC(E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=S)N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H17NO2S/c1-14-18(16-10-6-3-7-11-16)22-19(23)20(14)17(21)13-12-15-8-4-2-5-9-15/h2-14,18H,1H3/b13-12+/t14-,18-/m0/s1
InChIKeyITSRFYCRBNXLFW-RMCBBKKWSA-N
MW323.42 g/mol
LogP3.97
Rot. Bonds3

About (E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one

(E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one (PubChem CID 11278748) has the molecular formula C19H17NO2S and a molecular weight of 323.42 g/mol. Its IUPAC name is (E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one
PubChem CID11278748
Molecular FormulaC19H17NO2S
Molecular Weight323.42 g/mol
Exact Mass323.10
IUPAC Name(E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one
SMILESC[C@H]1[C@@H](c2ccccc2)OC(=S)N1C(=O)/C=C/c1ccccc1
InChIInChI=1S/C19H17NO2S/c1-14-18(16-10-6-3-7-11-16)22-19(23)20(14)17(21)13-12-15-8-4-2-5-9-15/h2-14,18H,1H3/b13-12+/t14-,18-/m0/s1
InChIKeyITSRFYCRBNXLFW-RMCBBKKWSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.42
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4-Dimethyl-2,5-diphenyl-1,3-oxazolidine
CID 434347
COX inhibitor, 8
CID 11021865
1-[2-Benzyl-2-(phenylmethoxymethyl)pyrrolidin-1-yl]ethanone
CID 70694193
2,5-Diphenyl-3,4-dimethyloxazolidine
CID 73585
1-[(2S,4R,5R)-2,4-dimethyl-5-phenyl-1,3-oxazolidin-3-yl]-2,2,2-trifluoroethanone
CID 15306062
(4R,5S)-3-butanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11118383
(4R,5S)-3-[(E,2R)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11079493
(4R,5S)-3-[(2R)-2-fluoro-2-phenylacetyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 15402825
(4S,5R)-3-(2-fluoroacetyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 125475916
(4R,5S)-3-[(E,2S)-2-fluoro-5-phenylmethoxypent-3-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 134905357
(4S,5R)-3-[(2S)-2-fluoro-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135056188
2-Oxazolidinone, 3-cyclohexyl-5-phenyl-
CID 569105

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one (CID 11278748) is (E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one is C[C@H]1[C@@H](c2ccccc2)OC(=S)N1C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one?
The InChIKey is ITSRFYCRBNXLFW-RMCBBKKWSA-N. The full InChI is InChI=1S/C19H17NO2S/c1-14-18(16-10-6-3-7-11-16)22-19(23)20(14)17(21)13-12-15-8-4-2-5-9-15/h2-14,18H,1H3/b13-12+/t14-,18-/m0/s1.
What are the key properties of (E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one?
(E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one has a molecular weight of 323.42 g/mol, XLogP of 3.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4S,5R)-4-methyl-5-phenyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 11278748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).