9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one

C20H21NOS — CID 23178237

IUPAC9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one
SMILESCCC1CN2C(=O)c3ccccc3C2(c2cc(C)ccc2C)S1
InChIInChI=1S/C20H21NOS/c1-4-15-12-21-19(22)16-7-5-6-8-17(16)20(21,23-15)18-11-13(2)9-10-14(18)3/h5-11,15H,4,12H2,1-3H3
InChIKeyXPLUQZNBPITDOH-UHFFFAOYSA-N
MW323.46 g/mol
LogP4.49
Rot. Bonds2

About 9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one

9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one (PubChem CID 23178237) has the molecular formula C20H21NOS and a molecular weight of 323.46 g/mol. Its IUPAC name is 9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one.

Molecular Properties

Compound Name9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one
PubChem CID23178237
Molecular FormulaC20H21NOS
Molecular Weight323.46 g/mol
Exact Mass323.13
IUPAC Name9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one
SMILESCCC1CN2C(=O)c3ccccc3C2(c2cc(C)ccc2C)S1
InChIInChI=1S/C20H21NOS/c1-4-15-12-21-19(22)16-7-5-6-8-17(16)20(21,23-15)18-11-13(2)9-10-14(18)3/h5-11,15H,4,12H2,1-3H3
InChIKeyXPLUQZNBPITDOH-UHFFFAOYSA-N
XLogP4.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one?
The IUPAC name of 9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one (CID 23178237) is 9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one.
What is the SMILES notation for 9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one?
The canonical SMILES for 9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one is CCC1CN2C(=O)c3ccccc3C2(c2cc(C)ccc2C)S1.
What is the InChIKey of 9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one?
The InChIKey is XPLUQZNBPITDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NOS/c1-4-15-12-21-19(22)16-7-5-6-8-17(16)20(21,23-15)18-11-13(2)9-10-14(18)3/h5-11,15H,4,12H2,1-3H3.
What are the key properties of 9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one?
9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one has a molecular weight of 323.46 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9b-(2,5-dimethylphenyl)-2-ethyl-2,3-dihydro-[1,3]thiazolo[2,3-a]isoindol-5-one is sourced from PubChem (CID 23178237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).