(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate

C17H16N2O5S — CID 3800640

IUPAC(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
SMILESCC1(C)SC2c3ccccc3C(=O)N2C1C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H16N2O5S/c1-17(2)13(16(23)24-19-11(20)7-8-12(19)21)18-14(22)9-5-3-4-6-10(9)15(18)25-17/h3-6,13,15H,7-8H2,1-2H3
InChIKeyWQFBFCHBTXRFDL-UHFFFAOYSA-N
MW360.39 g/mol
LogP1.64
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate

(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate (PubChem CID 3800640) has the molecular formula C17H16N2O5S and a molecular weight of 360.39 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
PubChem CID3800640
Molecular FormulaC17H16N2O5S
Molecular Weight360.39 g/mol
Exact Mass360.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
SMILESCC1(C)SC2c3ccccc3C(=O)N2C1C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C17H16N2O5S/c1-17(2)13(16(23)24-19-11(20)7-8-12(19)21)18-14(22)9-5-3-4-6-10(9)15(18)25-17/h3-6,13,15H,7-8H2,1-2H3
InChIKeyWQFBFCHBTXRFDL-UHFFFAOYSA-N
XLogP1.64
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate (CID 3800640) is (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate is CC1(C)SC2c3ccccc3C(=O)N2C1C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The InChIKey is WQFBFCHBTXRFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O5S/c1-17(2)13(16(23)24-19-11(20)7-8-12(19)21)18-14(22)9-5-3-4-6-10(9)15(18)25-17/h3-6,13,15H,7-8H2,1-2H3.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate has a molecular weight of 360.39 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2,2-dimethyl-5-oxo-3,9b-dihydro-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate is sourced from PubChem (CID 3800640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).