4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one

C13H13ClN2OS — CID 168688065

IUPAC4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESCc1ccc2sc(N3CC(Cl)CC3=O)nc2c1C
InChIInChI=1S/C13H13ClN2OS/c1-7-3-4-10-12(8(7)2)15-13(18-10)16-6-9(14)5-11(16)17/h3-4,9H,5-6H2,1-2H3
InChIKeyOQANCKGMKBKUGA-UHFFFAOYSA-N
MW280.78 g/mol
LogP3.26
Rot. Bonds1

About 4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one

4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one (PubChem CID 168688065) has the molecular formula C13H13ClN2OS and a molecular weight of 280.78 g/mol. Its IUPAC name is 4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
PubChem CID168688065
Molecular FormulaC13H13ClN2OS
Molecular Weight280.78 g/mol
Exact Mass280.04
IUPAC Name4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
SMILESCc1ccc2sc(N3CC(Cl)CC3=O)nc2c1C
InChIInChI=1S/C13H13ClN2OS/c1-7-3-4-10-12(8(7)2)15-13(18-10)16-6-9(14)5-11(16)17/h3-4,9H,5-6H2,1-2H3
InChIKeyOQANCKGMKBKUGA-UHFFFAOYSA-N
XLogP3.26
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.78
LogP ≤ 53.26
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-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 168696772
S-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705497
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711664
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)azetidine-3-carboxylic acid
CID 52903709
1-(5-bromo-1,3-benzothiazol-2-yl)-4-chloropyrrolidin-2-one
CID 168689967
4-(aminomethyl)-1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168659751
4-chloro-1-(5-fluoro-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168689970
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperidine-4-carboxamide
CID 146078030
N-[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)piperidin-3-yl]acetamide
CID 171328526
1-(4-chloro-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692019
[1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 166606166
methyl 1-(4,7-dimethyl-1,3-benzothiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693825

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one (CID 168688065) is 4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one is Cc1ccc2sc(N3CC(Cl)CC3=O)nc2c1C.
What is the InChIKey of 4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
The InChIKey is OQANCKGMKBKUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2OS/c1-7-3-4-10-12(8(7)2)15-13(18-10)16-6-9(14)5-11(16)17/h3-4,9H,5-6H2,1-2H3.
What are the key properties of 4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one?
4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one has a molecular weight of 280.78 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4,5-dimethyl-1,3-benzothiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168688065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).