1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one

C11H15ClN2OS — CID 168687260

IUPAC1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one
SMILESCC(C)(C)c1cnc(N2CC(Cl)CC2=O)s1
InChIInChI=1S/C11H15ClN2OS/c1-11(2,3)8-5-13-10(16-8)14-6-7(12)4-9(14)15/h5,7H,4,6H2,1-3H3
InChIKeyMRWQBDGRDHKUSE-UHFFFAOYSA-N
MW258.77 g/mol
LogP2.78
Rot. Bonds1

About 1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one

1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one (PubChem CID 168687260) has the molecular formula C11H15ClN2OS and a molecular weight of 258.77 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one
PubChem CID168687260
Molecular FormulaC11H15ClN2OS
Molecular Weight258.77 g/mol
Exact Mass258.06
IUPAC Name1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one
SMILESCC(C)(C)c1cnc(N2CC(Cl)CC2=O)s1
InChIInChI=1S/C11H15ClN2OS/c1-11(2,3)8-5-13-10(16-8)14-6-7(12)4-9(14)15/h5,7H,4,6H2,1-3H3
InChIKeyMRWQBDGRDHKUSE-UHFFFAOYSA-N
XLogP2.78
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.77
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 168687429
1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one
CID 168689967
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate
CID 168687504
4-chloro-1-(5-iodo-3-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168688270
4-chloro-1-(2,4-dichloropyrimidin-5-yl)pyrrolidin-2-one
CID 168689444
4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168689970
4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168688065
4-chloro-1-[6-(diethylamino)-3-pyridinyl]pyrrolidin-2-one
CID 168687443
4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 168689942
4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
CID 168687334
4-chloro-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-one
CID 168688388
1-(5-bromo-3-methoxy-2-pyridinyl)-4-chloropyrrolidin-2-one
CID 168687878

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one?
The IUPAC name of 1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one (CID 168687260) is 1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one.
What is the SMILES notation for 1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one?
The canonical SMILES for 1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one is CC(C)(C)c1cnc(N2CC(Cl)CC2=O)s1.
What is the InChIKey of 1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one?
The InChIKey is MRWQBDGRDHKUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2OS/c1-11(2,3)8-5-13-10(16-8)14-6-7(12)4-9(14)15/h5,7H,4,6H2,1-3H3.
What are the key properties of 1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one?
1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one has a molecular weight of 258.77 g/mol, XLogP of 2.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,3-thiazol-2-yl)-4-chloropyrrolidin-2-one is sourced from PubChem (CID 168687260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).