4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one

C12H10ClN3OS — CID 168689921

IUPAC4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1nc(-c2ccncc2)cs1
InChIInChI=1S/C12H10ClN3OS/c13-9-5-11(17)16(6-9)12-15-10(7-18-12)8-1-3-14-4-2-8/h1-4,7,9H,5-6H2
InChIKeyJBJVYZCXRVFSNS-UHFFFAOYSA-N
MW279.75 g/mol
LogP2.55
Rot. Bonds2

About 4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one

4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one (PubChem CID 168689921) has the molecular formula C12H10ClN3OS and a molecular weight of 279.75 g/mol. Its IUPAC name is 4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
PubChem CID168689921
Molecular FormulaC12H10ClN3OS
Molecular Weight279.75 g/mol
Exact Mass279.02
IUPAC Name4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
SMILESO=C1CC(Cl)CN1c1nc(-c2ccncc2)cs1
InChIInChI=1S/C12H10ClN3OS/c13-9-5-11(17)16(6-9)12-15-10(7-18-12)8-1-3-14-4-2-8/h1-4,7,9H,5-6H2
InChIKeyJBJVYZCXRVFSNS-UHFFFAOYSA-N
XLogP2.55
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.75
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one (CID 168689921) is 4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one is O=C1CC(Cl)CN1c1nc(-c2ccncc2)cs1.
What is the InChIKey of 4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one?
The InChIKey is JBJVYZCXRVFSNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3OS/c13-9-5-11(17)16(6-9)12-15-10(7-18-12)8-1-3-14-4-2-8/h1-4,7,9H,5-6H2.
What are the key properties of 4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one?
4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one has a molecular weight of 279.75 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-pyridin-4-yl-1,3-thiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168689921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).