2-bromo-5-tert-butyl-4H-pyrrolo[3,4-d][1,3]thiazol-6-one

C9H11BrN2OS — CID 133056961

IUPAC2-bromo-5-tert-butyl-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
SMILESCC(C)(C)N1Cc2nc(Br)sc2C1=O
InChIInChI=1S/C9H11BrN2OS/c1-9(2,3)12-4-5-6(7(12)13)14-8(10)11-5/h4H2,1-3H3
InChIKeyVSYNKNCVXWBTSX-UHFFFAOYSA-N
MW275.17 g/mol
LogP2.66
Rot. Bonds

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

2-bromo-5-tert-butyl-4H-pyrrolo[3,4-d][1,3]thiazol-6-one (PubChem CID 133056961) has the molecular formula C9H11BrN2OS and a molecular weight of 275.17 g/mol. Its IUPAC name is 2-bromo-5-tert-butyl-4H-pyrrolo[3,4-d][1,3]thiazol-6-one.

Molecular Properties

Compound Name2-bromo-5-tert-butyl-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
PubChem CID133056961
Molecular FormulaC9H11BrN2OS
Molecular Weight275.17 g/mol
Exact Mass273.98
IUPAC Name2-bromo-5-tert-butyl-4H-pyrrolo[3,4-d][1,3]thiazol-6-one
SMILESCC(C)(C)N1Cc2nc(Br)sc2C1=O
InChIInChI=1S/C9H11BrN2OS/c1-9(2,3)12-4-5-6(7(12)13)14-8(10)11-5/h4H2,1-3H3
InChIKeyVSYNKNCVXWBTSX-UHFFFAOYSA-N
XLogP2.66
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-tert-butyl-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?
The IUPAC name of 2-bromo-5-tert-butyl-4H-pyrrolo[3,4-d][1,3]thiazol-6-one (CID 133056961) is 2-bromo-5-tert-butyl-4H-pyrrolo[3,4-d][1,3]thiazol-6-one.
What is the SMILES notation for 2-bromo-5-tert-butyl-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?
The canonical SMILES for 2-bromo-5-tert-butyl-4H-pyrrolo[3,4-d][1,3]thiazol-6-one is CC(C)(C)N1Cc2nc(Br)sc2C1=O.
What is the InChIKey of 2-bromo-5-tert-butyl-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?
The InChIKey is VSYNKNCVXWBTSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2OS/c1-9(2,3)12-4-5-6(7(12)13)14-8(10)11-5/h4H2,1-3H3.
What are the key properties of 2-bromo-5-tert-butyl-4H-pyrrolo[3,4-d][1,3]thiazol-6-one?
2-bromo-5-tert-butyl-4H-pyrrolo[3,4-d][1,3]thiazol-6-one has a molecular weight of 275.17 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-tert-butyl-4H-pyrrolo[3,4-d][1,3]thiazol-6-one is sourced from PubChem (CID 133056961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).