6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one

C13H11BrN2OS2 — CID 43723153

IUPAC6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(NCc3ccc(Br)s3)cc2N1
InChIInChI=1S/C13H11BrN2OS2/c14-12-4-2-9(19-12)6-15-8-1-3-11-10(5-8)16-13(17)7-18-11/h1-5,15H,6-7H2,(H,16,17)
InChIKeyADOOGUPFYMLMFQ-UHFFFAOYSA-N
MW355.28 g/mol
LogP4.17
Rot. Bonds3

About 6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one

6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one (PubChem CID 43723153) has the molecular formula C13H11BrN2OS2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
PubChem CID43723153
Molecular FormulaC13H11BrN2OS2
Molecular Weight355.28 g/mol
Exact Mass353.95
IUPAC Name6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
SMILESO=C1CSc2ccc(NCc3ccc(Br)s3)cc2N1
InChIInChI=1S/C13H11BrN2OS2/c14-12-4-2-9(19-12)6-15-8-1-3-11-10(5-8)16-13(17)7-18-11/h1-5,15H,6-7H2,(H,16,17)
InChIKeyADOOGUPFYMLMFQ-UHFFFAOYSA-N
XLogP4.17
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(5-bromofuran-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 43723144
6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
CID 115227650
6-[(5-bromothiophen-2-yl)methylamino]-3,4-dihydro-1H-quinolin-2-one
CID 43737971
6-(ethylamino)-4H-1,4-benzothiazin-3-one
CID 43229079
5-[[(3-oxo-4H-1,4-benzothiazin-6-yl)amino]methyl]thiophene-3-carbonitrile
CID 79613425
6-[(3-bromo-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 61391442
6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 103851322
6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one
CID 60680899
6-[(1-methylpyrrol-2-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 55024880
6-[(4-chloro-2-methylphenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 104854013
6-[(3-chloro-2-hydroxyphenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 115904281
6-[(5-methyl-1H-imidazol-4-yl)methylamino]-4H-1,4-benzothiazin-3-one
CID 62747639

Frequently Asked Questions

What is the IUPAC name of 6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one (CID 43723153) is 6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one is O=C1CSc2ccc(NCc3ccc(Br)s3)cc2N1.
What is the InChIKey of 6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one?
The InChIKey is ADOOGUPFYMLMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2OS2/c14-12-4-2-9(19-12)6-15-8-1-3-11-10(5-8)16-13(17)7-18-11/h1-5,15H,6-7H2,(H,16,17).
What are the key properties of 6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one?
6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one has a molecular weight of 355.28 g/mol, XLogP of 4.17, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(5-bromothiophen-2-yl)methylamino]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 43723153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).