[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

C23H22N2O6S — CID 42985926

IUPAC[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(COC(=O)CC1Sc2ccccc2NC1=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C23H22N2O6S/c26-20(24-14-7-8-16-17(11-14)31-23(30-16)9-3-4-10-23)13-29-21(27)12-19-22(28)25-15-5-1-2-6-18(15)32-19/h1-2,5-8,11,19H,3-4,9-10,12-13H2,(H,24,26)(H,25,28)
InChIKeyGDFUVLFSAONQTP-UHFFFAOYSA-N
MW454.50 g/mol
LogP3.71
Rot. Bonds5

About [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate

[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (PubChem CID 42985926) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.

Molecular Properties

Compound Name[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
PubChem CID42985926
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC Name[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
SMILESO=C(COC(=O)CC1Sc2ccccc2NC1=O)Nc1ccc2c(c1)OC1(CCCC1)O2
InChIInChI=1S/C23H22N2O6S/c26-20(24-14-7-8-16-17(11-14)31-23(30-16)9-3-4-10-23)13-29-21(27)12-19-22(28)25-15-5-1-2-6-18(15)32-19/h1-2,5-8,11,19H,3-4,9-10,12-13H2,(H,24,26)(H,25,28)
InChIKeyGDFUVLFSAONQTP-UHFFFAOYSA-N
XLogP3.71
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622182
[2-(4-methoxyanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7300483
[2-(4-ethylanilino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622120
[2-(3-chloro-4-cyanoanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2449404
[2-[3-(dimethylsulfamoyl)-4-methylanilino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 16507756
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 7276753
[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2550456
[2-(cyclohexylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2622214
[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate
CID 16592629
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] 3-phenylpropanoate
CID 7516902
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(2S)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2126042
[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl] 2-[(2R)-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 2126041

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The IUPAC name of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate (CID 42985926) is [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate.
What is the SMILES notation for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The canonical SMILES for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is O=C(COC(=O)CC1Sc2ccccc2NC1=O)Nc1ccc2c(c1)OC1(CCCC1)O2.
What is the InChIKey of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
The InChIKey is GDFUVLFSAONQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6S/c26-20(24-14-7-8-16-17(11-14)31-23(30-16)9-3-4-10-23)13-29-21(27)12-19-22(28)25-15-5-1-2-6-18(15)32-19/h1-2,5-8,11,19H,3-4,9-10,12-13H2,(H,24,26)(H,25,28).
What are the key properties of [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate?
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate has a molecular weight of 454.50 g/mol, XLogP of 3.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylamino)ethyl] 2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetate is sourced from PubChem (CID 42985926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).