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

C19H18N2O4S — CID 24982804

IUPAC[2-(benzylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(COC(=O)CC1Sc2ccccc2NC1=O)NCc1ccccc1
InChIInChI=1S/C19H18N2O4S/c22-17(20-11-13-6-2-1-3-7-13)12-25-18(23)10-16-19(24)21-14-8-4-5-9-15(14)26-16/h1-9,16H,10-12H2,(H,20,22)(H,21,24)
InChIKeyALMUNHJXRXQEED-UHFFFAOYSA-N
MW370.43 g/mol
LogP2.35
Rot. Bonds6

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

[2-(benzylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 24982804) has the molecular formula C19H18N2O4S and a molecular weight of 370.43 g/mol. Its IUPAC name is [2-(benzylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-(benzylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID24982804
Molecular FormulaC19H18N2O4S
Molecular Weight370.43 g/mol
Exact Mass370.10
IUPAC Name[2-(benzylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(COC(=O)CC1Sc2ccccc2NC1=O)NCc1ccccc1
InChIInChI=1S/C19H18N2O4S/c22-17(20-11-13-6-2-1-3-7-13)12-25-18(23)10-16-19(24)21-14-8-4-5-9-15(14)26-16/h1-9,16H,10-12H2,(H,20,22)(H,21,24)
InChIKeyALMUNHJXRXQEED-UHFFFAOYSA-N
XLogP2.35
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-(benzylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 24982804) is [2-(benzylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-(benzylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-(benzylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is O=C(COC(=O)CC1Sc2ccccc2NC1=O)NCc1ccccc1.
What is the InChIKey of [2-(benzylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is ALMUNHJXRXQEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S/c22-17(20-11-13-6-2-1-3-7-13)12-25-18(23)10-16-19(24)21-14-8-4-5-9-15(14)26-16/h1-9,16H,10-12H2,(H,20,22)(H,21,24).
What are the key properties of [2-(benzylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-(benzylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 370.43 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(benzylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 24982804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).