7-bromo-4H-1,4-benzothiazin-3-one

C8H6BrNOS — CID 689065

IUPAC7-bromo-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2cc(Br)ccc2N1
InChIInChI=1S/C8H6BrNOS/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)
InChIKeyMDFPWMKBRDOSGB-UHFFFAOYSA-N
MW244.11 g/mol
LogP2.49
Rot. Bonds

About 7-bromo-4H-1,4-benzothiazin-3-one

7-bromo-4H-1,4-benzothiazin-3-one (PubChem CID 689065) has the molecular formula C8H6BrNOS and a molecular weight of 244.11 g/mol. Its IUPAC name is 7-bromo-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-bromo-4H-1,4-benzothiazin-3-one
PubChem CID689065
Molecular FormulaC8H6BrNOS
Molecular Weight244.11 g/mol
Exact Mass242.94
IUPAC Name7-bromo-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2cc(Br)ccc2N1
InChIInChI=1S/C8H6BrNOS/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11)
InChIKeyMDFPWMKBRDOSGB-UHFFFAOYSA-N
XLogP2.49
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.11
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4H-1,4-Benzothiazin-3-one
CID 21396
N-(2-bromophenyl)-3-(phenylthio)propanamide
CID 875277
3-bromo-10H-phenothiazine
CID 283308
N-(4-bromophenyl)-2-((4-fluorophenyl)thio)acetamide
CID 893673
2H-1,4-Benzothiazin-3(4H)-one, 6-bromo-
CID 252653
2H-1,4-Benzothiazin-3(4H)-one, 7-fluoro-
CID 321133
2H-1,4-Benzothiazin-3(4H)-one 1-oxide
CID 369804
2-Ethyl-4H-benzo(1,4)thiazin-3-one
CID 3155601
2-[(4-aminophenyl)sulfanyl]-N-(4-bromophenyl)acetamide
CID 3330652
2-(2-bromoethyl)-3,4-dihydro-2H-1,4-benzothiazin-3-one
CID 13784623
N-(4-bromo-2-fluorophenyl)-2-(phenylsulfanyl)acetamide
CID 965597
N-(4-bromo-2-fluorophenyl)-3-(3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 16562686

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4H-1,4-benzothiazin-3-one?
The IUPAC name of 7-bromo-4H-1,4-benzothiazin-3-one (CID 689065) is 7-bromo-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-bromo-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 7-bromo-4H-1,4-benzothiazin-3-one is O=C1CSc2cc(Br)ccc2N1.
What is the InChIKey of 7-bromo-4H-1,4-benzothiazin-3-one?
The InChIKey is MDFPWMKBRDOSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNOS/c9-5-1-2-6-7(3-5)12-4-8(11)10-6/h1-3H,4H2,(H,10,11).
What are the key properties of 7-bromo-4H-1,4-benzothiazin-3-one?
7-bromo-4H-1,4-benzothiazin-3-one has a molecular weight of 244.11 g/mol, XLogP of 2.49, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 689065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).