4-bromo-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-3-methyl-2H-pyrrol-5-one

C11H14BrN3O2S — CID 121320571

IUPAC4-bromo-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-3-methyl-2H-pyrrol-5-one
SMILESCC1=C(Br)C(=O)N(c2nnc(C(C)(C)C)s2)C1O
InChIInChI=1S/C11H14BrN3O2S/c1-5-6(12)8(17)15(7(5)16)10-14-13-9(18-10)11(2,3)4/h7,16H,1-4H3
InChIKeyLPDVMYMDKABKAM-UHFFFAOYSA-N
MW332.22 g/mol
LogP2.17
Rot. Bonds1

About 4-bromo-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-3-methyl-2H-pyrrol-5-one

4-bromo-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-3-methyl-2H-pyrrol-5-one (PubChem CID 121320571) has the molecular formula C11H14BrN3O2S and a molecular weight of 332.22 g/mol. Its IUPAC name is 4-bromo-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-3-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-bromo-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-3-methyl-2H-pyrrol-5-one
PubChem CID121320571
Molecular FormulaC11H14BrN3O2S
Molecular Weight332.22 g/mol
Exact Mass331.00
IUPAC Name4-bromo-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-3-methyl-2H-pyrrol-5-one
SMILESCC1=C(Br)C(=O)N(c2nnc(C(C)(C)C)s2)C1O
InChIInChI=1S/C11H14BrN3O2S/c1-5-6(12)8(17)15(7(5)16)10-14-13-9(18-10)11(2,3)4/h7,16H,1-4H3
InChIKeyLPDVMYMDKABKAM-UHFFFAOYSA-N
XLogP2.17
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-3-methyl-2H-pyrrol-5-one?
The IUPAC name of 4-bromo-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-3-methyl-2H-pyrrol-5-one (CID 121320571) is 4-bromo-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-3-methyl-2H-pyrrol-5-one.
What is the SMILES notation for 4-bromo-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-3-methyl-2H-pyrrol-5-one?
The canonical SMILES for 4-bromo-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-3-methyl-2H-pyrrol-5-one is CC1=C(Br)C(=O)N(c2nnc(C(C)(C)C)s2)C1O.
What is the InChIKey of 4-bromo-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-3-methyl-2H-pyrrol-5-one?
The InChIKey is LPDVMYMDKABKAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2S/c1-5-6(12)8(17)15(7(5)16)10-14-13-9(18-10)11(2,3)4/h7,16H,1-4H3.
What are the key properties of 4-bromo-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-3-methyl-2H-pyrrol-5-one?
4-bromo-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-3-methyl-2H-pyrrol-5-one has a molecular weight of 332.22 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-2-hydroxy-3-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 121320571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).