6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one

C12H10BrN3OS — CID 84605862

IUPAC6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one
SMILESCn1cnc(Br)c1-c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H10BrN3OS/c1-16-6-14-12(13)11(16)7-2-3-9-8(4-7)15-10(17)5-18-9/h2-4,6H,5H2,1H3,(H,15,17)
InChIKeyNLVRSIGOLQIDOG-UHFFFAOYSA-N
MW324.20 g/mol
LogP2.89
Rot. Bonds1

About 6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one

6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one (PubChem CID 84605862) has the molecular formula C12H10BrN3OS and a molecular weight of 324.20 g/mol. Its IUPAC name is 6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one
PubChem CID84605862
Molecular FormulaC12H10BrN3OS
Molecular Weight324.20 g/mol
Exact Mass322.97
IUPAC Name6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one
SMILESCn1cnc(Br)c1-c1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C12H10BrN3OS/c1-16-6-14-12(13)11(16)7-2-3-9-8(4-7)15-10(17)5-18-9/h2-4,6H,5H2,1H3,(H,15,17)
InChIKeyNLVRSIGOLQIDOG-UHFFFAOYSA-N
XLogP2.89
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(2,5-dimethylpyrazol-3-yl)-4H-1,4-benzothiazin-3-one
CID 116856790
6-(5-amino-1,3-thiazol-4-yl)-4H-1,4-benzothiazin-3-one
CID 82486044
6-(5-amino-6-methylpyrimidin-4-yl)-4H-1,4-benzothiazin-3-one
CID 96668447
6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 55024880
6-iodo-4H-1,4-benzothiazin-3-one
CID 90281504
6-(1,1-difluoroethyl)-4H-1,4-benzothiazin-3-one
CID 116841577
6-[6-(trifluoromethyl)pyrazin-2-yl]-4H-1,4-benzothiazin-3-one
CID 175960589
6-(1-bromo-2-oxopropyl)-4H-1,4-benzothiazin-3-one
CID 116859817
6-(ethylamino)-4H-1,4-benzothiazin-3-one
CID 43229079
6-(4-aminobutan-2-yl)-4H-1,4-benzothiazin-3-one
CID 82496859
N,N-diethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 20967217
6-[2-(methylamino)propan-2-yl]-4H-1,4-benzothiazin-3-one
CID 82476500

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one (CID 84605862) is 6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one is Cn1cnc(Br)c1-c1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one?
The InChIKey is NLVRSIGOLQIDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3OS/c1-16-6-14-12(13)11(16)7-2-3-9-8(4-7)15-10(17)5-18-9/h2-4,6H,5H2,1H3,(H,15,17).
What are the key properties of 6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one?
6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one has a molecular weight of 324.20 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-3-methylimidazol-4-yl)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 84605862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).