[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

C22H20N2O5S — CID 17481049

IUPAC[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC(=O)N1CCc2cc(C(=O)C(C)OC(=O)c3ccc4c(c3)NC(=O)CS4)ccc21
InChIInChI=1S/C22H20N2O5S/c1-12(21(27)15-3-5-18-14(9-15)7-8-24(18)13(2)25)29-22(28)16-4-6-19-17(10-16)23-20(26)11-30-19/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,26)
InChIKeyDODBTPOJIJNOPY-UHFFFAOYSA-N
MW424.48 g/mol
LogP3.07
Rot. Bonds4

About [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate

[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (PubChem CID 17481049) has the molecular formula C22H20N2O5S and a molecular weight of 424.48 g/mol. Its IUPAC name is [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.

Molecular Properties

Compound Name[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
PubChem CID17481049
Molecular FormulaC22H20N2O5S
Molecular Weight424.48 g/mol
Exact Mass424.11
IUPAC Name[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
SMILESCC(=O)N1CCc2cc(C(=O)C(C)OC(=O)c3ccc4c(c3)NC(=O)CS4)ccc21
InChIInChI=1S/C22H20N2O5S/c1-12(21(27)15-3-5-18-14(9-15)7-8-24(18)13(2)25)29-22(28)16-4-6-19-17(10-16)23-20(26)11-30-19/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,26)
InChIKeyDODBTPOJIJNOPY-UHFFFAOYSA-N
XLogP3.07
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 16506008
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 46644479
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46645192
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-nitro-4-piperidin-1-ylbenzoate
CID 42922140
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate
CID 7239097
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3,5-dimethyl-1,2-oxazole-4-carboxylate
CID 42896932
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-(difluoromethoxy)benzoate
CID 24526395
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 2-thiophen-3-ylacetate
CID 42922144
[(2R)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 27311279
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 42922290
[(2S)-1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-(4-chlorophenyl)-1H-pyrazole-5-carboxylate
CID 25348269
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 4-oxochromene-2-carboxylate
CID 47014314

Frequently Asked Questions

What is the IUPAC name of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The IUPAC name of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate (CID 17481049) is [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate.
What is the SMILES notation for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The canonical SMILES for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is CC(=O)N1CCc2cc(C(=O)C(C)OC(=O)c3ccc4c(c3)NC(=O)CS4)ccc21.
What is the InChIKey of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
The InChIKey is DODBTPOJIJNOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5S/c1-12(21(27)15-3-5-18-14(9-15)7-8-24(18)13(2)25)29-22(28)16-4-6-19-17(10-16)23-20(26)11-30-19/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,23,26).
What are the key properties of [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate?
[1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate has a molecular weight of 424.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(1-acetyl-2,3-dihydroindol-5-yl)-1-oxopropan-2-yl] 3-oxo-4H-1,4-benzothiazine-6-carboxylate is sourced from PubChem (CID 17481049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).