tert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate

C13H16BrNO2S — CID 168975505

IUPACtert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSc2c(Br)cccc2C1
InChIInChI=1S/C13H16BrNO2S/c1-13(2,3)17-12(16)15-7-9-5-4-6-10(14)11(9)18-8-15/h4-6H,7-8H2,1-3H3
InChIKeyDTOGYTQSYDUZHE-UHFFFAOYSA-N
MW330.25 g/mol
LogP4.25
Rot. Bonds

About tert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate

tert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate (PubChem CID 168975505) has the molecular formula C13H16BrNO2S and a molecular weight of 330.25 g/mol. Its IUPAC name is tert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate
PubChem CID168975505
Molecular FormulaC13H16BrNO2S
Molecular Weight330.25 g/mol
Exact Mass329.01
IUPAC Nametert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CSc2c(Br)cccc2C1
InChIInChI=1S/C13H16BrNO2S/c1-13(2,3)17-12(16)15-7-9-5-4-6-10(14)11(9)18-8-15/h4-6H,7-8H2,1-3H3
InChIKeyDTOGYTQSYDUZHE-UHFFFAOYSA-N
XLogP4.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.25
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 5-bromo-3,4-dihydro-1H-isoquinoline-2-carboxylate;formaldehyde
CID 142416984
tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid
CID 157083294
tert-butyl 4-(3-bromo-2-fluorophenyl)piperazine-1-carboxylate
CID 170163901
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656
tert-butyl 4-bromo-3-oxospiro[1H-indene-2,4'-piperidine]-1'-carboxylate
CID 155401145
tert-butyl 4,6-dihydrothieno[2,3-c]pyrrole-5-carboxylate
CID 141432076
6-bromo-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-5-carboxylate
CID 170992602
tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate
CID 171146540
tert-butyl (3aS,6aR)-2-(3-bromo-2-fluorophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 170088283
tert-butyl 4-[2-(hydroxymethyl)phenyl]-1,3-dihydroisoindole-2-carboxylate
CID 172876025
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate?
The IUPAC name of tert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate (CID 168975505) is tert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate is CC(C)(C)OC(=O)N1CSc2c(Br)cccc2C1.
What is the InChIKey of tert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate?
The InChIKey is DTOGYTQSYDUZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2S/c1-13(2,3)17-12(16)15-7-9-5-4-6-10(14)11(9)18-8-15/h4-6H,7-8H2,1-3H3.
What are the key properties of tert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate?
tert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate has a molecular weight of 330.25 g/mol, XLogP of 4.25, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-bromo-2,4-dihydro-1,3-benzothiazine-3-carboxylate is sourced from PubChem (CID 168975505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).