(4R,5S)-3-[(2S,3R)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C21H26BrNO4S2 — CID 134847700

IUPAC(4R,5S)-3-[(2S,3R)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](C=C1SCCCS1)[C@H](O)CCCBr
InChIInChI=1S/C21H26BrNO4S2/c1-14-19(15-7-3-2-4-8-15)27-21(26)23(14)20(25)16(17(24)9-5-10-22)13-18-28-11-6-12-29-18/h2-4,7-8,13-14,16-17,19,24H,5-6,9-12H2,1H3/t14-,16+,17-,19-/m1/s1
InChIKeyIJKWYPKFYWEBRZ-NOCIGQNYSA-N
MW500.48 g/mol
LogP4.96
Rot. Bonds7

About (4R,5S)-3-[(2S,3R)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(2S,3R)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 134847700) has the molecular formula C21H26BrNO4S2 and a molecular weight of 500.48 g/mol. Its IUPAC name is (4R,5S)-3-[(2S,3R)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(2S,3R)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID134847700
Molecular FormulaC21H26BrNO4S2
Molecular Weight500.48 g/mol
Exact Mass499.05
IUPAC Name(4R,5S)-3-[(2S,3R)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](C=C1SCCCS1)[C@H](O)CCCBr
InChIInChI=1S/C21H26BrNO4S2/c1-14-19(15-7-3-2-4-8-15)27-21(26)23(14)20(25)16(17(24)9-5-10-22)13-18-28-11-6-12-29-18/h2-4,7-8,13-14,16-17,19,24H,5-6,9-12H2,1H3/t14-,16+,17-,19-/m1/s1
InChIKeyIJKWYPKFYWEBRZ-NOCIGQNYSA-N
XLogP4.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (4R,5S)-3-[(2S,3R)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-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

(4R,5S)-3-[3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10089183
tert-butyl (4R)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 122207297
(4S,5R)-3-[(2S,3R)-2-bromo-3-(2-fluorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 54130952
(4S,5R)-3-[(2S,3R)-2-bromo-3-(4-fluorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 54175177
(4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11359016
(4R,5S)-3-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11011287
(4S)-3-[(2R,3R)-2-bromo-3-methoxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11245657
(4R,5S)-3-((2R,3S,4S)-3-Hydroxy-2,4-dimethylhept-6-enoyl)-4-methyl-5-phenyloxazolidin-2-one
CID 11438952
(4R,5S)-3-[(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11743929
(4R,5S)-3-[(2R,3S)-3-hydroxy-2,4-dimethylpentanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 12684921
(4R,5S)-3-[(2R,3S)-3-hydroxy-2-methylpent-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 14035577
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methyl-6-phenylmethoxyhexanoyl]-1,3-oxazolidin-2-one
CID 102037540

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(2S,3R)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(2S,3R)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 134847700) is (4R,5S)-3-[(2S,3R)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(2S,3R)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(2S,3R)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is C[C@@H]1[C@H](c2ccccc2)OC(=O)N1C(=O)[C@@H](C=C1SCCCS1)[C@H](O)CCCBr.
What is the InChIKey of (4R,5S)-3-[(2S,3R)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is IJKWYPKFYWEBRZ-NOCIGQNYSA-N. The full InChI is InChI=1S/C21H26BrNO4S2/c1-14-19(15-7-3-2-4-8-15)27-21(26)23(14)20(25)16(17(24)9-5-10-22)13-18-28-11-6-12-29-18/h2-4,7-8,13-14,16-17,19,24H,5-6,9-12H2,1H3/t14-,16+,17-,19-/m1/s1.
What are the key properties of (4R,5S)-3-[(2S,3R)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(2S,3R)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 500.48 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(2S,3R)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 134847700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).