4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one

C12H11ClN2OS — CID 168688400

IUPAC4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one
SMILESCc1nc2ccc(N3CC(Cl)CC3=O)cc2s1
InChIInChI=1S/C12H11ClN2OS/c1-7-14-10-3-2-9(5-11(10)17-7)15-6-8(13)4-12(15)16/h2-3,5,8H,4,6H2,1H3
InChIKeyQJBDHUBIPJZIRT-UHFFFAOYSA-N
MW266.75 g/mol
LogP2.95
Rot. Bonds1

About 4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one

4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one (PubChem CID 168688400) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one
PubChem CID168688400
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one
SMILESCc1nc2ccc(N3CC(Cl)CC3=O)cc2s1
InChIInChI=1S/C12H11ClN2OS/c1-7-14-10-3-2-9(5-11(10)17-7)15-6-8(13)4-12(15)16/h2-3,5,8H,4,6H2,1H3
InChIKeyQJBDHUBIPJZIRT-UHFFFAOYSA-N
XLogP2.95
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 52.95
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-(2-methylquinolin-6-yl)pyrrolidin-2-one
CID 168688156
1-(2,1,3-benzothiadiazol-5-yl)-4-chloropyrrolidin-2-one
CID 168689724
1-(2-methyl-1,3-benzothiazol-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670752
1-(4-amino-3-methylphenyl)-4-chloropyrrolidin-2-one
CID 168688048
1-(2-chloro-1,3-benzothiazol-6-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168712451
4-chloro-1-(2,3-dimethylindazol-6-yl)pyrrolidin-2-one
CID 168688226
N-(6-ethyl-1,3-benzothiazol-2-yl)-1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carboxamide
CID 108745531
1-(2-methyl-1,3-benzothiazol-5-yl)-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 108792417
(2S)-2-[[1-(2-methyl-1,3-benzothiazol-5-yl)-5-oxopyrrolidine-3-carbonyl]amino]-2-phenylacetic acid
CID 108804601
4-chloro-1-(1-methylindol-5-yl)pyrrolidin-2-one
CID 168688428
4-chloro-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-one
CID 168688388
4-chloro-1-(4-chlorophenyl)pyrrolidin-2-one
CID 168689223

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one (CID 168688400) is 4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one is Cc1nc2ccc(N3CC(Cl)CC3=O)cc2s1.
What is the InChIKey of 4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one?
The InChIKey is QJBDHUBIPJZIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c1-7-14-10-3-2-9(5-11(10)17-7)15-6-8(13)4-12(15)16/h2-3,5,8H,4,6H2,1H3.
What are the key properties of 4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one?
4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one has a molecular weight of 266.75 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(2-methyl-1,3-benzothiazol-6-yl)pyrrolidin-2-one is sourced from PubChem (CID 168688400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).