(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one

C28H36N2O2S — CID 118260172

IUPAC(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one
SMILESCNCCCCC/C=C/CC(=O)N1C(=S)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C28H36N2O2S/c1-22(2)26-28(23-16-10-8-11-17-23,24-18-12-9-13-19-24)32-27(33)30(26)25(31)20-14-6-4-5-7-15-21-29-3/h6,8-14,16-19,22,26,29H,4-5,7,15,20-21H2,1-3H3/b14-6+/t26-/m0/s1
InChIKeyGMZSFFKPCQVRKB-CUHAHGGPSA-N
MW464.68 g/mol
LogP5.82
Rot. Bonds11

About (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one

(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one (PubChem CID 118260172) has the molecular formula C28H36N2O2S and a molecular weight of 464.68 g/mol. Its IUPAC name is (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one.

Molecular Properties

Compound Name(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one
PubChem CID118260172
Molecular FormulaC28H36N2O2S
Molecular Weight464.68 g/mol
Exact Mass464.25
IUPAC Name(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one
SMILESCNCCCCC/C=C/CC(=O)N1C(=S)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C28H36N2O2S/c1-22(2)26-28(23-16-10-8-11-17-23,24-18-12-9-13-19-24)32-27(33)30(26)25(31)20-14-6-4-5-7-15-21-29-3/h6,8-14,16-19,22,26,29H,4-5,7,15,20-21H2,1-3H3/b14-6+/t26-/m0/s1
InChIKeyGMZSFFKPCQVRKB-CUHAHGGPSA-N
XLogP5.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.68
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one?
The IUPAC name of (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one (CID 118260172) is (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one.
What is the SMILES notation for (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one?
The canonical SMILES for (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one is CNCCCCC/C=C/CC(=O)N1C(=S)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.
What is the InChIKey of (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one?
The InChIKey is GMZSFFKPCQVRKB-CUHAHGGPSA-N. The full InChI is InChI=1S/C28H36N2O2S/c1-22(2)26-28(23-16-10-8-11-17-23,24-18-12-9-13-19-24)32-27(33)30(26)25(31)20-14-6-4-5-7-15-21-29-3/h6,8-14,16-19,22,26,29H,4-5,7,15,20-21H2,1-3H3/b14-6+/t26-/m0/s1.
What are the key properties of (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one?
(E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one has a molecular weight of 464.68 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(4S)-5,5-diphenyl-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]-9-(methylamino)non-3-en-1-one is sourced from PubChem (CID 118260172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).