2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

C16H14BrNOS2 — CID 36988349

IUPAC2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESO=C(CSc1ccccc1Br)N1CCSc2ccccc21
InChIInChI=1S/C16H14BrNOS2/c17-12-5-1-3-7-14(12)21-11-16(19)18-9-10-20-15-8-4-2-6-13(15)18/h1-8H,9-11H2
InChIKeyMLTYXRTYUOETQP-UHFFFAOYSA-N
MW380.33 g/mol
LogP4.68
Rot. Bonds3

About 2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone

2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (PubChem CID 36988349) has the molecular formula C16H14BrNOS2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
PubChem CID36988349
Molecular FormulaC16H14BrNOS2
Molecular Weight380.33 g/mol
Exact Mass378.97
IUPAC Name2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
SMILESO=C(CSc1ccccc1Br)N1CCSc2ccccc21
InChIInChI=1S/C16H14BrNOS2/c17-12-5-1-3-7-14(12)21-11-16(19)18-9-10-20-15-8-4-2-6-13(15)18/h1-8H,9-11H2
InChIKeyMLTYXRTYUOETQP-UHFFFAOYSA-N
XLogP4.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-amino-4-pyridinyl)sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 43299599
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
N-[(2-bromophenyl)methyl]-4-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-oxobutanamide
CID 20899609
2-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 102630668
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylquinazolin-4-yl)sulfanylethanone
CID 84601928
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
CID 61328223
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone
CID 17472513
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one
CID 110713052
7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595
4-[2-(2-bromophenyl)sulfanylacetyl]-1,3-dihydroquinoxalin-2-one
CID 27087539
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 104975373

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The IUPAC name of 2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone (CID 36988349) is 2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone.
What is the SMILES notation for 2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The canonical SMILES for 2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is O=C(CSc1ccccc1Br)N1CCSc2ccccc21.
What is the InChIKey of 2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
The InChIKey is MLTYXRTYUOETQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNOS2/c17-12-5-1-3-7-14(12)21-11-16(19)18-9-10-20-15-8-4-2-6-13(15)18/h1-8H,9-11H2.
What are the key properties of 2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone?
2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone has a molecular weight of 380.33 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenyl)sulfanyl-1-(2,3-dihydro-1,4-benzothiazin-4-yl)ethanone is sourced from PubChem (CID 36988349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).