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

C18H15FN2O4S — CID 2621734

IUPAC[2-(3-fluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)Nc1cccc(F)c1
InChIInChI=1S/C18H15FN2O4S/c19-11-4-3-5-12(8-11)20-16(22)10-25-17(23)9-15-18(24)21-13-6-1-2-7-14(13)26-15/h1-8,15H,9-10H2,(H,20,22)(H,21,24)/t15-/m1/s1
InChIKeyQIZUONPVTNRATM-OAHLLOKOSA-N
MW374.39 g/mol
LogP2.81
Rot. Bonds5

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

[2-(3-fluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (PubChem CID 2621734) has the molecular formula C18H15FN2O4S and a molecular weight of 374.39 g/mol. Its IUPAC name is [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.

Molecular Properties

Compound Name[2-(3-fluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
PubChem CID2621734
Molecular FormulaC18H15FN2O4S
Molecular Weight374.39 g/mol
Exact Mass374.07
IUPAC Name[2-(3-fluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
SMILESO=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)Nc1cccc(F)c1
InChIInChI=1S/C18H15FN2O4S/c19-11-4-3-5-12(8-11)20-16(22)10-25-17(23)9-15-18(24)21-13-6-1-2-7-14(13)26-15/h1-8,15H,9-10H2,(H,20,22)(H,21,24)/t15-/m1/s1
InChIKeyQIZUONPVTNRATM-OAHLLOKOSA-N
XLogP2.81
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The IUPAC name of [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate (CID 2621734) is [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate.
What is the SMILES notation for [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The canonical SMILES for [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is O=C(COC(=O)C[C@H]1Sc2ccccc2NC1=O)Nc1cccc(F)c1.
What is the InChIKey of [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
The InChIKey is QIZUONPVTNRATM-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H15FN2O4S/c19-11-4-3-5-12(8-11)20-16(22)10-25-17(23)9-15-18(24)21-13-6-1-2-7-14(13)26-15/h1-8,15H,9-10H2,(H,20,22)(H,21,24)/t15-/m1/s1.
What are the key properties of [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate?
[2-(3-fluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate has a molecular weight of 374.39 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoroanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate is sourced from PubChem (CID 2621734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).