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

C12H11ClN2OS — CID 168508876

IUPAC1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccc2scnc2c1
InChIInChI=1S/C12H11ClN2OS/c13-5-8-3-12(16)15(6-8)9-1-2-11-10(4-9)14-7-17-11/h1-2,4,7-8H,3,5-6H2
InChIKeyDNOUGVXQNUVOIH-UHFFFAOYSA-N
MW266.75 g/mol
LogP2.89
Rot. Bonds2

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

1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168508876) has the molecular formula C12H11ClN2OS and a molecular weight of 266.75 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168508876
Molecular FormulaC12H11ClN2OS
Molecular Weight266.75 g/mol
Exact Mass266.03
IUPAC Name1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1ccc2scnc2c1
InChIInChI=1S/C12H11ClN2OS/c13-5-8-3-12(16)15(6-8)9-1-2-11-10(4-9)14-7-17-11/h1-2,4,7-8H,3,5-6H2
InChIKeyDNOUGVXQNUVOIH-UHFFFAOYSA-N
XLogP2.89
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.75
LogP ≤ 52.89
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-(1,3-benzothiazol-5-yl)-4-hydroxypyrrolidin-2-one
CID 168703402
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
4-(chloromethyl)-1-(3,4-dibromophenyl)pyrrolidin-2-one
CID 168508786
4-(chloromethyl)-1-(3-methyl-2H-indazol-6-yl)pyrrolidin-2-one
CID 168508054
4-(chloromethyl)-1-(4-fluoro-3-methylphenyl)pyrrolidin-2-one
CID 168507722
4-(chloromethyl)-1-(3-fluoro-4-hydroxyphenyl)pyrrolidin-2-one
CID 168508834
4-(chloromethyl)-1-(4-methoxy-3-methylphenyl)pyrrolidin-2-one
CID 168507729
4-(chloromethyl)-1-(6-phenyl-3-pyridinyl)pyrrolidin-2-one
CID 168508921
1-(5-bromo-4-chloro-2-pyridinyl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509146
4-(chloromethyl)-1-(5-oxo-7,8-dihydro-6H-naphthalen-2-yl)pyrrolidin-2-one
CID 168508813
4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one
CID 168509710
1-(2H-benzotriazol-5-yl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505547

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one (CID 168508876) is 1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one is O=C1CC(CCl)CN1c1ccc2scnc2c1.
What is the InChIKey of 1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is DNOUGVXQNUVOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2OS/c13-5-8-3-12(16)15(6-8)9-1-2-11-10(4-9)14-7-17-11/h1-2,4,7-8H,3,5-6H2.
What are the key properties of 1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one?
1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 266.75 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-5-yl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168508876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).