(3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C18H16N2O4S — CID 55641778

IUPAC(3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESNC(=O)c1cccc(COC(=O)CC2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C18H16N2O4S/c19-17(22)12-5-3-4-11(8-12)10-24-16(21)9-15-18(23)20-13-6-1-2-7-14(13)25-15/h1-8,15H,9-10H2,(H2,19,22)(H,20,23)
InChIKeyIPWQANGNKUYBKP-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.33
Rot. Bonds5

About (3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

(3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 55641778) has the molecular formula C18H16N2O4S and a molecular weight of 356.40 g/mol. Its IUPAC name is (3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name(3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID55641778
Molecular FormulaC18H16N2O4S
Molecular Weight356.40 g/mol
Exact Mass356.08
IUPAC Name(3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESNC(=O)c1cccc(COC(=O)CC2Sc3ccccc3NC2=O)c1
InChIInChI=1S/C18H16N2O4S/c19-17(22)12-5-3-4-11(8-12)10-24-16(21)9-15-18(23)20-13-6-1-2-7-14(13)25-15/h1-8,15H,9-10H2,(H2,19,22)(H,20,23)
InChIKeyIPWQANGNKUYBKP-UHFFFAOYSA-N
XLogP2.33
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3-methylphenyl)methyl 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276927
3-[[methyl-[2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetyl]amino]methyl]benzamide
CID 96998479
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetamide
CID 693708
methyl 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 718690
2-(3-methylphenoxy)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42966957
2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]-N-phenylmethoxyacetamide
CID 9227408
[2-(dimethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7607305
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 26201665
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42898951
2-(1,3-dioxoisoindol-2-yl)ethyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 42966675
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276539
[2-(cyclohexylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622214

Frequently Asked Questions

What is the IUPAC name of (3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of (3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 55641778) is (3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for (3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for (3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is NC(=O)c1cccc(COC(=O)CC2Sc3ccccc3NC2=O)c1.
What is the InChIKey of (3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is IPWQANGNKUYBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O4S/c19-17(22)12-5-3-4-11(8-12)10-24-16(21)9-15-18(23)20-13-6-1-2-7-14(13)25-15/h1-8,15H,9-10H2,(H2,19,22)(H,20,23).
What are the key properties of (3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
(3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 356.40 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carbamoylphenyl)methyl 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 55641778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).