(4S)-3-[(2S,3S)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C17H26BrNO4S2 — CID 135555444

IUPAC(4S)-3-[(2S,3S)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C=C1SCCCS1)[C@@H](O)CCCBr
InChIInChI=1S/C17H26BrNO4S2/c1-11(2)13-10-23-17(22)19(13)16(21)12(14(20)5-3-6-18)9-15-24-7-4-8-25-15/h9,11-14,20H,3-8,10H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyBVDRYPRASNQDNU-MJBXVCDLSA-N
MW452.44 g/mol
LogP3.85
Rot. Bonds7

About (4S)-3-[(2S,3S)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 135555444) has the molecular formula C17H26BrNO4S2 and a molecular weight of 452.44 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID135555444
Molecular FormulaC17H26BrNO4S2
Molecular Weight452.44 g/mol
Exact Mass451.05
IUPAC Name(4S)-3-[(2S,3S)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C=C1SCCCS1)[C@@H](O)CCCBr
InChIInChI=1S/C17H26BrNO4S2/c1-11(2)13-10-23-17(22)19(13)16(21)12(14(20)5-3-6-18)9-15-24-7-4-8-25-15/h9,11-14,20H,3-8,10H2,1-2H3/t12-,13+,14-/m0/s1
InChIKeyBVDRYPRASNQDNU-MJBXVCDLSA-N
XLogP3.85
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.44
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[(2R)-2-(1,3-dithian-2-ylidenemethyl)-3-methylbutanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10246861
(4S)-3-[(E,4S,5R)-5-hydroxy-2,4,16-trimethylheptadec-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 122198488
(4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 44889097
(4S)-3-(2-fluoropropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 77106963
2-methyl-1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]pentane-1,3-dione
CID 10444361
(4S)-4-propan-2-yl-3-(3,3,3-trideuterio-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 25239998
(4S)-3-[(2R,3R)-3-hydroxy-2,4,4-trimethylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15706456
(4S)-3-[(2R,3S)-2-chloro-3-hydroxy-4-methylpentanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 13347887
(4S)-4-propan-2-yl-3-[(2S)-2-(trideuteriomethyl)butanoyl]-1,3-oxazolidin-2-one
CID 131667934
2,2-dimethyl-4-oxo-4-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)butanoic acid
CID 57209681
(4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 91390959
5-bromo-1-(2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl)pentane-1,4-dione
CID 21468642

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 135555444) is (4S)-3-[(2S,3S)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)[C@@H](C=C1SCCCS1)[C@@H](O)CCCBr.
What is the InChIKey of (4S)-3-[(2S,3S)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is BVDRYPRASNQDNU-MJBXVCDLSA-N. The full InChI is InChI=1S/C17H26BrNO4S2/c1-11(2)13-10-23-17(22)19(13)16(21)12(14(20)5-3-6-18)9-15-24-7-4-8-25-15/h9,11-14,20H,3-8,10H2,1-2H3/t12-,13+,14-/m0/s1.
What are the key properties of (4S)-3-[(2S,3S)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 452.44 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-6-bromo-2-(1,3-dithian-2-ylidenemethyl)-3-hydroxyhexanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 135555444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).