2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one

C16H12FNO2S — CID 134915498

IUPAC2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C(CC1Sc2ccccc2NC1=O)c1ccc(F)cc1
InChIInChI=1S/C16H12FNO2S/c17-11-7-5-10(6-8-11)13(19)9-15-16(20)18-12-3-1-2-4-14(12)21-15/h1-8,15H,9H2,(H,18,20)
InChIKeyISMCBLBGUBAOGZ-UHFFFAOYSA-N
MW301.34 g/mol
LogP3.51
Rot. Bonds3

About 2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one

2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (PubChem CID 134915498) has the molecular formula C16H12FNO2S and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
PubChem CID134915498
Molecular FormulaC16H12FNO2S
Molecular Weight301.34 g/mol
Exact Mass301.06
IUPAC Name2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
SMILESO=C(CC1Sc2ccccc2NC1=O)c1ccc(F)cc1
InChIInChI=1S/C16H12FNO2S/c17-11-7-5-10(6-8-11)13(19)9-15-16(20)18-12-3-1-2-4-14(12)21-15/h1-8,15H,9H2,(H,18,20)
InChIKeyISMCBLBGUBAOGZ-UHFFFAOYSA-N
XLogP3.51
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(4-methylphenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one
CID 5023549
N-[(4-fluorophenyl)methyl]-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 41074229
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708
N-(5-fluoro-2-methylphenyl)-2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9211933
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
N-ethyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 729474
(5S)-5-phenacyl-1,3-thiazolidine-2,4-dione
CID 7013183
1-[(4-fluorophenyl)methyl]-3-[[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]thiourea
CID 8942217
N-[(1S)-1-(2,4-difluorophenyl)ethyl]-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9231906
5-[2-(4-fluorophenyl)-2-oxoethyl]-2-naphthalen-1-ylimino-1,3-thiazolidin-4-one
CID 135706945
N'-[2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]propanehydrazide
CID 770317
N-cyclopropyl-2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 9165627

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one (CID 134915498) is 2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one is O=C(CC1Sc2ccccc2NC1=O)c1ccc(F)cc1.
What is the InChIKey of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is ISMCBLBGUBAOGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO2S/c17-11-7-5-10(6-8-11)13(19)9-15-16(20)18-12-3-1-2-4-14(12)21-15/h1-8,15H,9H2,(H,18,20).
What are the key properties of 2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one?
2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 301.34 g/mol, XLogP of 3.51, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-fluorophenyl)-2-oxoethyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 134915498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).