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

C19H17FN2O4S — CID 43811460

IUPAC[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(COC(=O)CC1Sc2ccccc2NC1=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H17FN2O4S/c20-13-7-5-12(6-8-13)10-21-17(23)11-26-18(24)9-16-19(25)22-14-3-1-2-4-15(14)27-16/h1-8,16H,9-11H2,(H,21,23)(H,22,25)
InChIKeyQDLAFURVTVTGGU-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.49
Rot. Bonds6

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

[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 43811460) has the molecular formula C19H17FN2O4S and a molecular weight of 388.42 g/mol. Its IUPAC name is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID43811460
Molecular FormulaC19H17FN2O4S
Molecular Weight388.42 g/mol
Exact Mass388.09
IUPAC Name[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(COC(=O)CC1Sc2ccccc2NC1=O)NCc1ccc(F)cc1
InChIInChI=1S/C19H17FN2O4S/c20-13-7-5-12(6-8-13)10-21-17(23)11-26-18(24)9-16-19(25)22-14-3-1-2-4-15(14)27-16/h1-8,16H,9-11H2,(H,21,23)(H,22,25)
InChIKeyQDLAFURVTVTGGU-UHFFFAOYSA-N
XLogP2.49
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 43811460) is [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is O=C(COC(=O)CC1Sc2ccccc2NC1=O)NCc1ccc(F)cc1.
What is the InChIKey of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is QDLAFURVTVTGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O4S/c20-13-7-5-12(6-8-13)10-21-17(23)11-26-18(24)9-16-19(25)22-14-3-1-2-4-15(14)27-16/h1-8,16H,9-11H2,(H,21,23)(H,22,25).
What are the key properties of [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 388.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 43811460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).