3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

C21H18N2O5S — CID 55379674

IUPAC3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESO=C(CN1C(=O)CSc2ccccc21)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H18N2O5S/c24-18-13-29-17-9-4-3-8-16(17)23(18)12-19(25)28-11-5-10-22-20(26)14-6-1-2-7-15(14)21(22)27/h1-4,6-9H,5,10-13H2
InChIKeyOIUDCHGBBFKXQX-UHFFFAOYSA-N
MW410.45 g/mol
LogP2.35
Rot. Bonds6

About 3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate

3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (PubChem CID 55379674) has the molecular formula C21H18N2O5S and a molecular weight of 410.45 g/mol. Its IUPAC name is 3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.

Molecular Properties

Compound Name3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
PubChem CID55379674
Molecular FormulaC21H18N2O5S
Molecular Weight410.45 g/mol
Exact Mass410.09
IUPAC Name3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
SMILESO=C(CN1C(=O)CSc2ccccc21)OCCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H18N2O5S/c24-18-13-29-17-9-4-3-8-16(17)23(18)12-19(25)28-11-5-10-22-20(26)14-6-1-2-7-15(14)21(22)27/h1-4,6-9H,5,10-13H2
InChIKeyOIUDCHGBBFKXQX-UHFFFAOYSA-N
XLogP2.35
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673616
[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673626
[2-(4-methylanilino)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673538
4-(2-aminoethyl)-1,4-benzothiazin-3-one
CID 29021484
3-(1,3-dioxoisoindol-2-yl)propyl 2-methoxyacetate
CID 110495069
(2,4,6-trichlorophenyl) 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 32990174
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673524
[2-(3-fluorophenyl)-2-oxoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8677288
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673507
[(1R)-1-cyanoethyl] 2-(3-oxo-1,4-benzothiazin-4-yl)acetate
CID 8673715
2-(3-oxo-1,4-benzothiazin-4-yl)-N-(4-phenoxybutyl)acetamide
CID 18120233
4-[2-(2-aminoethoxy)ethyl]-1,4-benzothiazin-3-one
CID 84616470

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The IUPAC name of 3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate (CID 55379674) is 3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate.
What is the SMILES notation for 3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The canonical SMILES for 3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is O=C(CN1C(=O)CSc2ccccc21)OCCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of 3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
The InChIKey is OIUDCHGBBFKXQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5S/c24-18-13-29-17-9-4-3-8-16(17)23(18)12-19(25)28-11-5-10-22-20(26)14-6-1-2-7-15(14)21(22)27/h1-4,6-9H,5,10-13H2.
What are the key properties of 3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate?
3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate has a molecular weight of 410.45 g/mol, XLogP of 2.35, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dioxoisoindol-2-yl)propyl 2-(3-oxo-1,4-benzothiazin-4-yl)acetate is sourced from PubChem (CID 55379674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).