2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane

C14H20BrNO3SSi — CID 162404281

IUPAC2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane
SMILESC=C(C[C@@H]1NS(=O)(=O)Oc2cc(Br)ccc21)C[Si](C)(C)C
InChIInChI=1S/C14H20BrNO3SSi/c1-10(9-21(2,3)4)7-13-12-6-5-11(15)8-14(12)19-20(17,18)16-13/h5-6,8,13,16H,1,7,9H2,2-4H3/t13-/m0/s1
InChIKeyKHOSKDGHZGZXRX-ZDUSSCGKSA-N
MW390.38 g/mol
LogP4.00
Rot. Bonds4

About 2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane

2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane (PubChem CID 162404281) has the molecular formula C14H20BrNO3SSi and a molecular weight of 390.38 g/mol. Its IUPAC name is 2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane.

Molecular Properties

Compound Name2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane
PubChem CID162404281
Molecular FormulaC14H20BrNO3SSi
Molecular Weight390.38 g/mol
Exact Mass389.01
IUPAC Name2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane
SMILESC=C(C[C@@H]1NS(=O)(=O)Oc2cc(Br)ccc21)C[Si](C)(C)C
InChIInChI=1S/C14H20BrNO3SSi/c1-10(9-21(2,3)4)7-13-12-6-5-11(15)8-14(12)19-20(17,18)16-13/h5-6,8,13,16H,1,7,9H2,2-4H3/t13-/m0/s1
InChIKeyKHOSKDGHZGZXRX-ZDUSSCGKSA-N
XLogP4.00
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.38
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane with MolForge

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Related Compounds

(4S)-6-bromo-4-[(3R,4E)-2-methyl-5,7-diphenylhepta-1,4-dien-3-yl]-3,4-dihydro-1,2λ6,3-benzoxathiazine 2,2-dioxide
CID 134961577
N-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)acetamide
CID 165396334
methyl 6-bromo-2,3-dihydro-1-benzofuran-3-carboxylate
CID 146246442
ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
CID 118599776
(4R)-7-bromo-2-methyl-3,4-dihydro-2H-chromen-4-ol
CID 104949397
(4S)-7-bromo-2,2-diethyl-3,4-dihydrochromen-4-ol
CID 104949560
2-(6-bromo-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 83913658
N-(5-bromo-2,3-dihydro-1,2-benzoxazol-3-yl)acetamide
CID 129019154
ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride
CID 170917114
3-bromo-9H-xanthene-9-carbaldehyde
CID 174494099
N-[(3-bromophenyl)methyl]-1-(4-trimethylsilylphenyl)methanamine
CID 103437645
5-bromo-13-methyl-12-methylidene-8-oxatricyclo[7.3.1.02,7]trideca-2(7),3,5,10-tetraene
CID 102357894

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane?
The IUPAC name of 2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane (CID 162404281) is 2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane.
What is the SMILES notation for 2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane?
The canonical SMILES for 2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane is C=C(C[C@@H]1NS(=O)(=O)Oc2cc(Br)ccc21)C[Si](C)(C)C.
What is the InChIKey of 2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane?
The InChIKey is KHOSKDGHZGZXRX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H20BrNO3SSi/c1-10(9-21(2,3)4)7-13-12-6-5-11(15)8-14(12)19-20(17,18)16-13/h5-6,8,13,16H,1,7,9H2,2-4H3/t13-/m0/s1.
What are the key properties of 2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane?
2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane has a molecular weight of 390.38 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-7-bromo-2,2-dioxo-3,4-dihydro-1,2λ6,3-benzoxathiazin-4-yl]methyl]prop-2-enyl-trimethylsilane is sourced from PubChem (CID 162404281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).