1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one

C13H19ClN2OS — CID 104512303

IUPAC1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(CCc2nc(CCl)cs2)C1
InChIInChI=1S/C13H19ClN2OS/c1-9(2)10-5-13(17)16(7-10)4-3-12-15-11(6-14)8-18-12/h8-10H,3-7H2,1-2H3
InChIKeyPQZAQFVEWNQLOD-UHFFFAOYSA-N
MW286.83 g/mol
LogP2.93
Rot. Bonds5

About 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one

1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one (PubChem CID 104512303) has the molecular formula C13H19ClN2OS and a molecular weight of 286.83 g/mol. Its IUPAC name is 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one
PubChem CID104512303
Molecular FormulaC13H19ClN2OS
Molecular Weight286.83 g/mol
Exact Mass286.09
IUPAC Name1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(CCc2nc(CCl)cs2)C1
InChIInChI=1S/C13H19ClN2OS/c1-9(2)10-5-13(17)16(7-10)4-3-12-15-11(6-14)8-18-12/h8-10H,3-7H2,1-2H3
InChIKeyPQZAQFVEWNQLOD-UHFFFAOYSA-N
XLogP2.93
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.83
LogP ≤ 52.93
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

1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]azepan-2-one
CID 43138414
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylimidazolidine-2,4-dione
CID 43138467
4-(chloromethyl)-2-[2-(4-methyl-2,3-dihydroquinoxalin-1-yl)ethyl]-1,3-thiazole
CID 63777501
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1-methylpyrimidine-2,4-dione
CID 63801214
2-[4-(chloromethyl)-1,3-thiazol-2-yl]-1-(4-propan-2-ylpiperidin-1-yl)ethanone
CID 103500682
4-[(2-oxo-4-propan-2-ylpyrrolidin-1-yl)methyl]-1,3-thiazole-2-carboxylic acid
CID 104511155
1-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168669914
2-[2-(4-tert-butylpiperazin-1-yl)ethyl]-4-(chloromethyl)-1,3-thiazole
CID 61433252
5-oxo-1-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 50959352
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-5-propylimidazolidine-2,4-dione
CID 43320524
3-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 43320527
1-[3-(2-methylpropylamino)propyl]-4-propan-2-ylpyrrolidin-2-one
CID 104511445

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one (CID 104512303) is 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one is CC(C)C1CC(=O)N(CCc2nc(CCl)cs2)C1.
What is the InChIKey of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is PQZAQFVEWNQLOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2OS/c1-9(2)10-5-13(17)16(7-10)4-3-12-15-11(6-14)8-18-12/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one?
1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 286.83 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(chloromethyl)-1,3-thiazol-2-yl]ethyl]-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104512303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).