[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

C18H14ClFN2O4S — CID 8673734

IUPAC[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)CSc2ccccc21)Nc1cc(Cl)ccc1F
InChIInChI=1S/C18H14ClFN2O4S/c19-11-5-6-12(20)13(7-11)21-16(23)9-26-18(25)8-22-14-3-1-2-4-15(14)27-10-17(22)24/h1-7H,8-10H2,(H,21,23)
InChIKeyQLGKPIZJPNZSHG-UHFFFAOYSA-N
MW408.84 g/mol
LogP3.10
Rot. Bonds5

About [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (PubChem CID 8673734) has the molecular formula C18H14ClFN2O4S and a molecular weight of 408.84 g/mol. Its IUPAC name is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
PubChem CID8673734
Molecular FormulaC18H14ClFN2O4S
Molecular Weight408.84 g/mol
Exact Mass408.03
IUPAC Name[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)CSc2ccccc21)Nc1cc(Cl)ccc1F
InChIInChI=1S/C18H14ClFN2O4S/c19-11-5-6-12(20)13(7-11)21-16(23)9-26-18(25)8-22-14-3-1-2-4-15(14)27-10-17(22)24/h1-7H,8-10H2,(H,21,23)
InChIKeyQLGKPIZJPNZSHG-UHFFFAOYSA-N
XLogP3.10
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate with MolForge

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673616
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673730
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673604
[2-(4-methylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673538
[2-(3-chloroanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921452
[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8677288
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1-methylidene-3-oxoisoindol-2-yl)acetate
CID 16579571
(2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 32990174
[2-(2,4-dimethylanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921611
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921625
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 2554656
N-(5-fluoro-2-methylphenyl)-2-(3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 30688297

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (CID 8673734) is [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is O=C(COC(=O)CN1C(=O)CSc2ccccc21)Nc1cc(Cl)ccc1F.
What is the InChIKey of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The InChIKey is QLGKPIZJPNZSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN2O4S/c19-11-5-6-12(20)13(7-11)21-16(23)9-26-18(25)8-22-14-3-1-2-4-15(14)27-10-17(22)24/h1-7H,8-10H2,(H,21,23).
What are the key properties of [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate has a molecular weight of 408.84 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 8673734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).