1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one

C13H12ClN3OS — CID 168689904

IUPAC1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one
SMILESNc1ccc(-c2csc(N3CC(Cl)CC3=O)n2)cc1
InChIInChI=1S/C13H12ClN3OS/c14-9-5-12(18)17(6-9)13-16-11(7-19-13)8-1-3-10(15)4-2-8/h1-4,7,9H,5-6,15H2
InChIKeyAIBOSHZJQSMESM-UHFFFAOYSA-N
MW293.78 g/mol
LogP2.74
Rot. Bonds2

About 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one

1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one (PubChem CID 168689904) has the molecular formula C13H12ClN3OS and a molecular weight of 293.78 g/mol. Its IUPAC name is 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one
PubChem CID168689904
Molecular FormulaC13H12ClN3OS
Molecular Weight293.78 g/mol
Exact Mass293.04
IUPAC Name1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one
SMILESNc1ccc(-c2csc(N3CC(Cl)CC3=O)n2)cc1
InChIInChI=1S/C13H12ClN3OS/c14-9-5-12(18)17(6-9)13-16-11(7-19-13)8-1-3-10(15)4-2-8/h1-4,7,9H,5-6,15H2
InChIKeyAIBOSHZJQSMESM-UHFFFAOYSA-N
XLogP2.74
TPSA59.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.78
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168689921
1-[4-(2-amino-1,3-thiazol-4-yl)phenyl]-4-chloropyrrolidin-2-one
CID 168689905
4-(aminomethyl)-1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168661338
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672258
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-(azidomethyl)pyrrolidin-2-one
CID 168658502
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 168698484
4-(bromomethyl)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168506253
4-(bromomethyl)-1-[4-(4-methylphenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168504450
4-(chloromethyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168509574
1-[4-(4-hydroxyphenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-sulfonamide
CID 168719500
5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidine-3-sulfonamide
CID 168719509
S-[[5-oxo-1-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668940

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one?
The IUPAC name of 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one (CID 168689904) is 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one.
What is the SMILES notation for 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one?
The canonical SMILES for 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one is Nc1ccc(-c2csc(N3CC(Cl)CC3=O)n2)cc1.
What is the InChIKey of 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one?
The InChIKey is AIBOSHZJQSMESM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3OS/c14-9-5-12(18)17(6-9)13-16-11(7-19-13)8-1-3-10(15)4-2-8/h1-4,7,9H,5-6,15H2.
What are the key properties of 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one?
1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one has a molecular weight of 293.78 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenyl)-1,3-thiazol-2-yl]-4-chloropyrrolidin-2-one is sourced from PubChem (CID 168689904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).