[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

C22H22N2O4S — CID 55379612

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)CSc2ccccc21)NC1CCCc2ccccc21
InChIInChI=1S/C22H22N2O4S/c25-20(23-17-9-5-7-15-6-1-2-8-16(15)17)13-28-22(27)12-24-18-10-3-4-11-19(18)29-14-21(24)26/h1-4,6,8,10-11,17H,5,7,9,12-14H2,(H,23,25)
InChIKeyFJOYQNZOYXNXCP-UHFFFAOYSA-N
MW410.50 g/mol
LogP2.86
Rot. Bonds5

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (PubChem CID 55379612) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
PubChem CID55379612
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESO=C(COC(=O)CN1C(=O)CSc2ccccc21)NC1CCCc2ccccc21
InChIInChI=1S/C22H22N2O4S/c25-20(23-17-9-5-7-15-6-1-2-8-16(15)17)13-28-22(27)12-24-18-10-3-4-11-19(18)29-14-21(24)26/h1-4,6,8,10-11,17H,5,7,9,12-14H2,(H,23,25)
InChIKeyFJOYQNZOYXNXCP-UHFFFAOYSA-N
XLogP2.86
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7558745
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 4782895
2-[3-oxo-6-(piperidine-1-carbonyl)-1,4-benzothiazin-4-yl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 50777147
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 7400359
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 55310884
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetate
CID 7793368
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-cyclopentylacetate
CID 23848552
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673616
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909786
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55379673
2-(2,5-dioxopyrrolidin-1-yl)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 7819453
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(2,2-dioxo-2λ6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetate
CID 55322251

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (CID 55379612) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is O=C(COC(=O)CN1C(=O)CSc2ccccc21)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The InChIKey is FJOYQNZOYXNXCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c25-20(23-17-9-5-7-15-6-1-2-8-16(15)17)13-28-22(27)12-24-18-10-3-4-11-19(18)29-14-21(24)26/h1-4,6,8,10-11,17H,5,7,9,12-14H2,(H,23,25).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate has a molecular weight of 410.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 55379612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).