methyl 5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate

C12H11NO3S — CID 4219785

IUPACmethyl 5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
SMILESCOC(=O)C1CSC2c3ccccc3C(=O)N12
InChIInChI=1S/C12H11NO3S/c1-16-12(15)9-6-17-11-8-5-3-2-4-7(8)10(14)13(9)11/h2-5,9,11H,6H2,1H3
InChIKeyADUMHEIICWQYJW-UHFFFAOYSA-N
MW249.29 g/mol
LogP1.43
Rot. Bonds1

About methyl 5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate

methyl 5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate (PubChem CID 4219785) has the molecular formula C12H11NO3S and a molecular weight of 249.29 g/mol. Its IUPAC name is methyl 5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
PubChem CID4219785
Molecular FormulaC12H11NO3S
Molecular Weight249.29 g/mol
Exact Mass249.05
IUPAC Namemethyl 5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate
SMILESCOC(=O)C1CSC2c3ccccc3C(=O)N12
InChIInChI=1S/C12H11NO3S/c1-16-12(15)9-6-17-11-8-5-3-2-4-7(8)10(14)13(9)11/h2-5,9,11H,6H2,1H3
InChIKeyADUMHEIICWQYJW-UHFFFAOYSA-N
XLogP1.43
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The IUPAC name of methyl 5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate (CID 4219785) is methyl 5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate.
What is the SMILES notation for methyl 5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The canonical SMILES for methyl 5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate is COC(=O)C1CSC2c3ccccc3C(=O)N12.
What is the InChIKey of methyl 5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
The InChIKey is ADUMHEIICWQYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3S/c1-16-12(15)9-6-17-11-8-5-3-2-4-7(8)10(14)13(9)11/h2-5,9,11H,6H2,1H3.
What are the key properties of methyl 5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate?
methyl 5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate has a molecular weight of 249.29 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-3,9b-dihydro-2H-[1,3]thiazolo[2,3-a]isoindole-3-carboxylate is sourced from PubChem (CID 4219785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).