2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one

C9H12N2OS — CID 118329367

IUPAC2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one
SMILESCC(C)(C)c1nc2c(s1)C(=O)NC2
InChIInChI=1S/C9H12N2OS/c1-9(2,3)8-11-5-4-10-7(12)6(5)13-8/h4H2,1-3H3,(H,10,12)
InChIKeyYCXUXLLYMOFNGL-UHFFFAOYSA-N
MW196.27 g/mol
LogP1.68
Rot. Bonds

About 2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one

2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one (PubChem CID 118329367) has the molecular formula C9H12N2OS and a molecular weight of 196.27 g/mol. Its IUPAC name is 2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one.

Molecular Properties

Compound Name2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one
PubChem CID118329367
Molecular FormulaC9H12N2OS
Molecular Weight196.27 g/mol
Exact Mass196.07
IUPAC Name2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one
SMILESCC(C)(C)c1nc2c(s1)C(=O)NC2
InChIInChI=1S/C9H12N2OS/c1-9(2,3)8-11-5-4-10-7(12)6(5)13-8/h4H2,1-3H3,(H,10,12)
InChIKeyYCXUXLLYMOFNGL-UHFFFAOYSA-N
XLogP1.68
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one?
The IUPAC name of 2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one (CID 118329367) is 2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one.
What is the SMILES notation for 2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one?
The canonical SMILES for 2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one is CC(C)(C)c1nc2c(s1)C(=O)NC2.
What is the InChIKey of 2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one?
The InChIKey is YCXUXLLYMOFNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2OS/c1-9(2,3)8-11-5-4-10-7(12)6(5)13-8/h4H2,1-3H3,(H,10,12).
What are the key properties of 2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one?
2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one has a molecular weight of 196.27 g/mol, XLogP of 1.68, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,5-dihydropyrrolo[3,4-d][1,3]thiazol-6-one is sourced from PubChem (CID 118329367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).