1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one

C13H9BrN2OS2 — CID 168502942

IUPAC1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nc(-c3sccc3Br)cs2)C1
InChIInChI=1S/C13H9BrN2OS2/c1-2-8-5-11(17)16(6-8)13-15-10(7-19-13)12-9(14)3-4-18-12/h1,3-4,7-8H,5-6H2
InChIKeyJYNKSTDKJKKLDQ-UHFFFAOYSA-N
MW353.27 g/mol
LogP3.62
Rot. Bonds2

About 1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one

1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one (PubChem CID 168502942) has the molecular formula C13H9BrN2OS2 and a molecular weight of 353.27 g/mol. Its IUPAC name is 1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one
PubChem CID168502942
Molecular FormulaC13H9BrN2OS2
Molecular Weight353.27 g/mol
Exact Mass351.93
IUPAC Name1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nc(-c3sccc3Br)cs2)C1
InChIInChI=1S/C13H9BrN2OS2/c1-2-8-5-11(17)16(6-8)13-15-10(7-19-13)12-9(14)3-4-18-12/h1,3-4,7-8H,5-6H2
InChIKeyJYNKSTDKJKKLDQ-UHFFFAOYSA-N
XLogP3.62
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.27
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168683259
1-(2,5-dibromophenyl)-4-ethynylpyrrolidin-2-one
CID 168502076
2-(4-ethynyl-2-oxopyrrolidin-1-yl)thiophene-3-carbonitrile
CID 168502570
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 168698484
5-oxo-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidine-3-carboxamide
CID 168698501
1-(5-bromopyrimidin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502516
4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one
CID 168503107
1-(6-bromo-3-pyridinyl)-4-ethynylpyrrolidin-2-one
CID 168502280
1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502569
4-(bromomethyl)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168506253
4-ethynyl-1-(4-methylphenyl)pyrrolidin-2-one
CID 168501132
4-(sulfanylmethyl)-1-(4-thiophen-2-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168672273

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one (CID 168502942) is 1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2nc(-c3sccc3Br)cs2)C1.
What is the InChIKey of 1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one?
The InChIKey is JYNKSTDKJKKLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN2OS2/c1-2-8-5-11(17)16(6-8)13-15-10(7-19-13)12-9(14)3-4-18-12/h1,3-4,7-8H,5-6H2.
What are the key properties of 1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one?
1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one has a molecular weight of 353.27 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-bromothiophen-2-yl)-1,3-thiazol-2-yl]-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).