(1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione

C16H12BrNO3S — CID 35549142

IUPAC(1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione
SMILESO=C1C[S@@](=O)[C@@H](c2ccccc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO3S/c17-12-6-8-13(9-7-12)18-14(19)10-22(21)15(16(18)20)11-4-2-1-3-5-11/h1-9,15H,10H2/t15-,22+/m0/s1
InChIKeyOPYZBTONNAVBLW-OYHNWAKOSA-N
MW378.25 g/mol
LogP2.81
Rot. Bonds2

About (1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione

(1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione (PubChem CID 35549142) has the molecular formula C16H12BrNO3S and a molecular weight of 378.25 g/mol. Its IUPAC name is (1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione.

Molecular Properties

Compound Name(1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione
PubChem CID35549142
Molecular FormulaC16H12BrNO3S
Molecular Weight378.25 g/mol
Exact Mass376.97
IUPAC Name(1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione
SMILESO=C1C[S@@](=O)[C@@H](c2ccccc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C16H12BrNO3S/c17-12-6-8-13(9-7-12)18-14(19)10-22(21)15(16(18)20)11-4-2-1-3-5-11/h1-9,15H,10H2/t15-,22+/m0/s1
InChIKeyOPYZBTONNAVBLW-OYHNWAKOSA-N
XLogP2.81
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.25
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione
CID 40803451
(1R,2S)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione
CID 40803452
(1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione
CID 40513065
2,4-bis(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione
CID 2765202
(1R,2S)-4-(4-bromophenyl)-2-methyl-1-oxo-1,4-thiazinane-3,5-dione
CID 40512902
4-(4-bromophenyl)-2-phenylthiomorpholine-3,5-dione
CID 4256640
(3aR,5R,7aS)-2-(4-bromophenyl)-5-phenyl-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 7298155
(4S)-1-(4-bromophenyl)-4-phenyl-4,7-dihydro-3H-furo[3,4-b]pyridine-2,5-dione
CID 7631940
(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidine-3-carboxylic acid
CID 46206658
N'-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-2,2-diphenylacetohydrazide
CID 1120045
(3S)-3-[benzyl(methyl)amino]-1-(4-bromophenyl)pyrrolidine-2,5-dione
CID 1098209
N-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-[(2R)-2-hydroxy-2-phenylethyl]acetamide
CID 1258880

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione?
The IUPAC name of (1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione (CID 35549142) is (1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione.
What is the SMILES notation for (1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione?
The canonical SMILES for (1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione is O=C1C[S@@](=O)[C@@H](c2ccccc2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione?
The InChIKey is OPYZBTONNAVBLW-OYHNWAKOSA-N. The full InChI is InChI=1S/C16H12BrNO3S/c17-12-6-8-13(9-7-12)18-14(19)10-22(21)15(16(18)20)11-4-2-1-3-5-11/h1-9,15H,10H2/t15-,22+/m0/s1.
What are the key properties of (1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione?
(1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione has a molecular weight of 378.25 g/mol, XLogP of 2.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione is sourced from PubChem (CID 35549142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).