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

C16H11BrClNO3S — CID 40803451

IUPAC(1R,2R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione
SMILESO=C1C[S@@](=O)[C@H](c2ccc(Cl)cc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C16H11BrClNO3S/c17-11-3-7-13(8-4-11)19-14(20)9-23(22)15(16(19)21)10-1-5-12(18)6-2-10/h1-8,15H,9H2/t15-,23-/m1/s1
InChIKeyVTMXCIQKXXSKDD-IQMFZBJNSA-N
MW412.69 g/mol
LogP3.47
Rot. Bonds2

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

(1R,2R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione (PubChem CID 40803451) has the molecular formula C16H11BrClNO3S and a molecular weight of 412.69 g/mol. Its IUPAC name is (1R,2R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione.

Molecular Properties

Compound Name(1R,2R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione
PubChem CID40803451
Molecular FormulaC16H11BrClNO3S
Molecular Weight412.69 g/mol
Exact Mass410.93
IUPAC Name(1R,2R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione
SMILESO=C1C[S@@](=O)[C@H](c2ccc(Cl)cc2)C(=O)N1c1ccc(Br)cc1
InChIInChI=1S/C16H11BrClNO3S/c17-11-3-7-13(8-4-11)19-14(20)9-23(22)15(16(19)21)10-1-5-12(18)6-2-10/h1-8,15H,9H2/t15-,23-/m1/s1
InChIKeyVTMXCIQKXXSKDD-IQMFZBJNSA-N
XLogP3.47
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.69
LogP ≤ 53.47
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,2S)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione
CID 40803452
2,4-bis(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione
CID 2765202
(1R,2S)-4-(4-bromophenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione
CID 35549142
(1R,2S)-4-(4-bromophenyl)-2-methyl-1-oxo-1,4-thiazinane-3,5-dione
CID 40512902
(1S,2S)-4-(3,4-dimethylphenyl)-1-oxo-2-phenyl-1,4-thiazinane-3,5-dione
CID 40513065
(3S)-1-(4-bromophenyl)-3-(4-chloroanilino)pyrrolidine-2,5-dione
CID 1116618
(3S)-3-(4-bromoanilino)-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 31274782
4-(4-bromophenyl)-2-(4-chlorophenyl)-3a,4,6,7,8,9,9a,9b-octahydropyrrolo[3,4-a]indolizine-1,3-dione
CID 3445032
(3R,4R)-3-amino-4-(4-bromophenyl)-1-(4-chlorophenyl)azetidin-2-one
CID 124504085
(3S)-3-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-chlorophenyl)pyrrolidine-2,5-dione
CID 1369124
(3S,3aR,6aR)-3-(4-bromophenyl)-5-(4-chlorophenyl)-2-phenyl-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 51457098
(1S,2R,6S,7S)-4-(4-bromophenyl)-1,7,8,9,10,10-hexachloro-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98527760

Frequently Asked Questions

What is the IUPAC name of (1R,2R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione?
The IUPAC name of (1R,2R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione (CID 40803451) is (1R,2R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione.
What is the SMILES notation for (1R,2R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione?
The canonical SMILES for (1R,2R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione is O=C1C[S@@](=O)[C@H](c2ccc(Cl)cc2)C(=O)N1c1ccc(Br)cc1.
What is the InChIKey of (1R,2R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione?
The InChIKey is VTMXCIQKXXSKDD-IQMFZBJNSA-N. The full InChI is InChI=1S/C16H11BrClNO3S/c17-11-3-7-13(8-4-11)19-14(20)9-23(22)15(16(19)21)10-1-5-12(18)6-2-10/h1-8,15H,9H2/t15-,23-/m1/s1.
What are the key properties of (1R,2R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione?
(1R,2R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione has a molecular weight of 412.69 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R)-4-(4-bromophenyl)-2-(4-chlorophenyl)-1-oxo-1,4-thiazinane-3,5-dione is sourced from PubChem (CID 40803451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).