1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one

C13H9ClN2OS — CID 168502569

IUPAC1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nc3c(Cl)cccc3s2)C1
InChIInChI=1S/C13H9ClN2OS/c1-2-8-6-11(17)16(7-8)13-15-12-9(14)4-3-5-10(12)18-13/h1,3-5,8H,6-7H2
InChIKeyOXAQXSBMIMMRII-UHFFFAOYSA-N
MW276.75 g/mol
LogP2.94
Rot. Bonds1

About 1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one

1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one (PubChem CID 168502569) has the molecular formula C13H9ClN2OS and a molecular weight of 276.75 g/mol. Its IUPAC name is 1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one
PubChem CID168502569
Molecular FormulaC13H9ClN2OS
Molecular Weight276.75 g/mol
Exact Mass276.01
IUPAC Name1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one
SMILESC#CC1CC(=O)N(c2nc3c(Cl)cccc3s2)C1
InChIInChI=1S/C13H9ClN2OS/c1-2-8-6-11(17)16(7-8)13-15-12-9(14)4-3-5-10(12)18-13/h1,3-5,8H,6-7H2
InChIKeyOXAQXSBMIMMRII-UHFFFAOYSA-N
XLogP2.94
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.75
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692019
4-ethynyl-1-(6-nitro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168503010
1-(2-chloro-6-fluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168501997
1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-4-ethynylpyrrolidin-2-one
CID 168502966
[1-(4-chloro-1,3-benzothiazol-2-yl)azetidin-3-yl] acetate
CID 71800365
4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168659751
1-(2-chloro-4,5-difluorophenyl)-4-ethynylpyrrolidin-2-one
CID 168502070
1-(3-chloropyrazin-2-yl)-4-ethynylpyrrolidin-2-one
CID 168503059
1-(4-fluoro-1,3-benzothiazol-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672319
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711664
1-(2,6-dimethylphenyl)-4-ethynylpyrrolidin-2-one
CID 168501354
4-ethynyl-1-(thiatriazol-5-yl)pyrrolidin-2-one
CID 168503107

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one?
The IUPAC name of 1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one (CID 168502569) is 1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one?
The canonical SMILES for 1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one is C#CC1CC(=O)N(c2nc3c(Cl)cccc3s2)C1.
What is the InChIKey of 1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one?
The InChIKey is OXAQXSBMIMMRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2OS/c1-2-8-6-11(17)16(7-8)13-15-12-9(14)4-3-5-10(12)18-13/h1,3-5,8H,6-7H2.
What are the key properties of 1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one?
1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one has a molecular weight of 276.75 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-1,3-benzothiazol-2-yl)-4-ethynylpyrrolidin-2-one is sourced from PubChem (CID 168502569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).