(2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one

C20H17F3N2O5S — CID 101408922

IUPAC(2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one
SMILESO=C([C@H]([C@@H](O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H17F3N2O5S/c21-20(22,23)16(17(26)13-6-8-14(9-7-13)25(28)29)18(27)24-15(11-30-19(24)31)10-12-4-2-1-3-5-12/h1-9,15-17,26H,10-11H2/t15-,16-,17-/m0/s1
InChIKeyVVWTYLJQPCXLQK-ULQDDVLXSA-N
MW454.43 g/mol
LogP3.56
Rot. Bonds6

About (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one

(2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one (PubChem CID 101408922) has the molecular formula C20H17F3N2O5S and a molecular weight of 454.43 g/mol. Its IUPAC name is (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one.

Molecular Properties

Compound Name(2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one
PubChem CID101408922
Molecular FormulaC20H17F3N2O5S
Molecular Weight454.43 g/mol
Exact Mass454.08
IUPAC Name(2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one
SMILESO=C([C@H]([C@@H](O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F)N1C(=S)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H17F3N2O5S/c21-20(22,23)16(17(26)13-6-8-14(9-7-13)25(28)29)18(27)24-15(11-30-19(24)31)10-12-4-2-1-3-5-12/h1-9,15-17,26H,10-11H2/t15-,16-,17-/m0/s1
InChIKeyVVWTYLJQPCXLQK-ULQDDVLXSA-N
XLogP3.56
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-Benzyl-3-[hydroxy-(4-nitrophenyl)methyl]piperidin-2-one
CID 76323329
(2R)-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethyl-3-(4-nitrophenyl)propanamide
CID 49793416
2,2,3,3-Tetrafluoro-4-hydroxy-4-(4-nitrophenyl)-1-pyrrolidin-1-ylbutan-1-one
CID 132581606
(R)-2,2,2-Trifluoro-N-(2-hydroxy-2-phenylethyl)-N-(4-nitrophenethyl)acetamide
CID 169446808
(4S,5R)-1-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 15101899
(4-nitrophenyl)methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-2-oxo-4-[(2R)-1-phenyl-1-sulfanylidenepropan-2-yl]azetidin-1-yl]acetate
CID 88429920
(4-Nitrophenyl)methyl 2-[3-(1-hydroxyethyl)-2-oxo-4-(1-phenyl-1-sulfanylidenepropan-2-yl)azetidin-1-yl]acetate
CID 88437501
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 11338084
(4R)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)propanoyl]-6,6-dimethyl-4-propan-2-yl-1,3-oxazinan-2-one
CID 11595994
(3R)-3-hydroxy-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N-methyl-3-(4-nitrophenyl)propanamide
CID 11772733
(4S)-3-[(2R,3S)-2-bromo-3-hydroxy-3-(4-nitrophenyl)propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 15655661
(4S)-3-[(2R,3R)-3-hydroxy-2-methyl-3-(4-nitrophenyl)butanoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 16726977

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one?
The IUPAC name of (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one (CID 101408922) is (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one.
What is the SMILES notation for (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one?
The canonical SMILES for (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one is O=C([C@H]([C@@H](O)c1ccc([N+](=O)[O-])cc1)C(F)(F)F)N1C(=S)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one?
The InChIKey is VVWTYLJQPCXLQK-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H17F3N2O5S/c21-20(22,23)16(17(26)13-6-8-14(9-7-13)25(28)29)18(27)24-15(11-30-19(24)31)10-12-4-2-1-3-5-12/h1-9,15-17,26H,10-11H2/t15-,16-,17-/m0/s1.
What are the key properties of (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one?
(2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one has a molecular weight of 454.43 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4S)-4-benzyl-2-sulfanylidene-1,3-oxazolidin-3-yl]-3,3,3-trifluoro-2-[(R)-hydroxy-(4-nitrophenyl)methyl]propan-1-one is sourced from PubChem (CID 101408922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).