[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

C21H19NO4S — CID 55379673

IUPAC[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESO=C(CN1C(=O)CSc2ccccc21)OCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H19NO4S/c23-18(16-9-8-14-4-3-5-15(14)10-16)12-26-21(25)11-22-17-6-1-2-7-19(17)27-13-20(22)24/h1-2,6-10H,3-5,11-13H2
InChIKeyLTRYXSBHSCCRLA-UHFFFAOYSA-N
MW381.45 g/mol
LogP3.04
Rot. Bonds5

About [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (PubChem CID 55379673) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
PubChem CID55379673
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESO=C(CN1C(=O)CSc2ccccc21)OCC(=O)c1ccc2c(c1)CCC2
InChIInChI=1S/C21H19NO4S/c23-18(16-9-8-14-4-3-5-15(14)10-16)12-26-21(25)11-22-17-6-1-2-7-19(17)27-13-20(22)24/h1-2,6-10H,3-5,11-13H2
InChIKeyLTRYXSBHSCCRLA-UHFFFAOYSA-N
XLogP3.04
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8677288
[2-(4-benzamidophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 27541550
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 55379612
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 3-(3-oxo-1,4-benzothiazin-4-yl)propanoate
CID 8921794
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673616
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetate
CID 7617404
(2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 32990174
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(2-oxopyrrolidin-1-yl)benzoate
CID 9133609
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673524
[2-(4-methylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673538
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673507
[2-oxo-2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl] 2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7209636

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (CID 55379673) is [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is O=C(CN1C(=O)CSc2ccccc21)OCC(=O)c1ccc2c(c1)CCC2.
What is the InChIKey of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The InChIKey is LTRYXSBHSCCRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c23-18(16-9-8-14-4-3-5-15(14)10-16)12-26-21(25)11-22-17-6-1-2-7-19(17)27-13-20(22)24/h1-2,6-10H,3-5,11-13H2.
What are the key properties of [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate has a molecular weight of 381.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 55379673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).