[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

C18H14FNO4S — CID 8677288

IUPAC[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESO=C(CN1C(=O)CSc2ccccc21)OCC(=O)c1cccc(F)c1
InChIInChI=1S/C18H14FNO4S/c19-13-5-3-4-12(8-13)15(21)10-24-18(23)9-20-14-6-1-2-7-16(14)25-11-17(20)22/h1-8H,9-11H2
InChIKeyDCBXYBHNMVUJEF-UHFFFAOYSA-N
MW359.38 g/mol
LogP2.69
Rot. Bonds5

About [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (PubChem CID 8677288) has the molecular formula C18H14FNO4S and a molecular weight of 359.38 g/mol. Its IUPAC name is [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Name[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
PubChem CID8677288
Molecular FormulaC18H14FNO4S
Molecular Weight359.38 g/mol
Exact Mass359.06
IUPAC Name[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESO=C(CN1C(=O)CSc2ccccc21)OCC(=O)c1cccc(F)c1
InChIInChI=1S/C18H14FNO4S/c19-13-5-3-4-12(8-13)15(21)10-24-18(23)9-20-14-6-1-2-7-16(14)25-11-17(20)22/h1-8H,9-11H2
InChIKeyDCBXYBHNMVUJEF-UHFFFAOYSA-N
XLogP2.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55379673
[2-(4-benzamidophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 27541550
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673734
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673507
[2-(3-fluorophenyl)-2-oxoethyl] 2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 8675827
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921794
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673616
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673524
[2-(4-methylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673538
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673730
3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55379674
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673626

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (CID 8677288) is [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is O=C(CN1C(=O)CSc2ccccc21)OCC(=O)c1cccc(F)c1.
What is the InChIKey of [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The InChIKey is DCBXYBHNMVUJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14FNO4S/c19-13-5-3-4-12(8-13)15(21)10-24-18(23)9-20-14-6-1-2-7-16(14)25-11-17(20)22/h1-8H,9-11H2.
What are the key properties of [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate has a molecular weight of 359.38 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 8677288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).