(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one

C20H21NO3S — CID 11100346

IUPAC(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
SMILESC[C@H](C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C20H21NO3S/c1-14(18(22)16-10-6-3-7-11-16)19(23)21-17(13-24-20(21)25)12-15-8-4-2-5-9-15/h2-11,14,17-18,22H,12-13H2,1H3/t14-,17-,18-/m0/s1
InChIKeyJAUCBPJIASDPSK-WBAXXEDZSA-N
MW355.46 g/mol
LogP3.11
Rot. Bonds5

About (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one

(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one (PubChem CID 11100346) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one.

Molecular Properties

Compound Name(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
PubChem CID11100346
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Name(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one
SMILESC[C@H](C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccccc1
InChIInChI=1S/C20H21NO3S/c1-14(18(22)16-10-6-3-7-11-16)19(23)21-17(13-24-20(21)25)12-15-8-4-2-5-9-15/h2-11,14,17-18,22H,12-13H2,1H3/t14-,17-,18-/m0/s1
InChIKeyJAUCBPJIASDPSK-WBAXXEDZSA-N
XLogP3.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(+/-)-Clausenamide
CID 5315946
Secoclausenamide
CID 10424832
(4S)-3-[(2S,3S)-4-benzyl-3-hydroxy-2-methylpent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 49846980
(+)Clausenamide
CID 128412
L-Clausenamide
CID 9904294
(-)-Cis-Clausenamide
CID 10125525
(+)-Epi-Neoclausenamide
CID 10149518
(+)Neoclausenamide
CID 10149519
(-)-Epi-Clausenamide
CID 10149520
(+)Cis-Clausenamide
CID 10171735
Neoclausenamide
CID 10214903
(+)-Cis-Neoclausenamide
CID 10214905

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one?
The IUPAC name of (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one (CID 11100346) is (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one.
What is the SMILES notation for (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one?
The canonical SMILES for (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one is C[C@H](C(=O)N1C(=S)OC[C@@H]1Cc1ccccc1)[C@H](O)c1ccccc1.
What is the InChIKey of (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one?
The InChIKey is JAUCBPJIASDPSK-WBAXXEDZSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-14(18(22)16-10-6-3-7-11-16)19(23)21-17(13-24-20(21)25)12-15-8-4-2-5-9-15/h2-11,14,17-18,22H,12-13H2,1H3/t14-,17-,18-/m0/s1.
What are the key properties of (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one?
(2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one has a molecular weight of 355.46 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3-hydroxy-2-methyl-3-phenylpropan-1-one is sourced from PubChem (CID 11100346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).