4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one

C9H12ClN3OS — CID 168687334

IUPAC4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
SMILESCC(C)c1nsc(N2CC(Cl)CC2=O)n1
InChIInChI=1S/C9H12ClN3OS/c1-5(2)8-11-9(15-12-8)13-4-6(10)3-7(13)14/h5-6H,3-4H2,1-2H3
InChIKeyBKDTYQSGDFMVOV-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.01
Rot. Bonds2

About 4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one

4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one (PubChem CID 168687334) has the molecular formula C9H12ClN3OS and a molecular weight of 245.73 g/mol. Its IUPAC name is 4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
PubChem CID168687334
Molecular FormulaC9H12ClN3OS
Molecular Weight245.73 g/mol
Exact Mass245.04
IUPAC Name4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
SMILESCC(C)c1nsc(N2CC(Cl)CC2=O)n1
InChIInChI=1S/C9H12ClN3OS/c1-5(2)8-11-9(15-12-8)13-4-6(10)3-7(13)14/h5-6H,3-4H2,1-2H3
InChIKeyBKDTYQSGDFMVOV-UHFFFAOYSA-N
XLogP2.01
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
CID 168659187
S-[5-oxo-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-3-yl] ethanethioate
CID 168704766
4-chloro-1-(4,6-dimethylpyrimidin-2-yl)pyrrolidin-2-one
CID 168688388
1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidine-3,4-diol
CID 106673285
4-(bromomethyl)-1-(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one
CID 168504313
2-hydroxy-3,4-dimethyl-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)-2H-pyrrol-5-one
CID 135150698
4-chloro-2-(4-chloro-2-oxopyrrolidin-1-yl)-1,3-thiazole-5-carbaldehyde
CID 168689942
2-methyl-N-[1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperidin-3-yl]propanamide
CID 133354661
4-chloro-5-[4-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)piperazin-1-yl]-4H-pyridazin-3-one
CID 178201816
4-chloro-1-(5-propylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 168687429
ethyl 5-(4-chloro-2-oxopyrrolidin-1-yl)-1,3,4-thiadiazole-2-carboxylate
CID 168687504
4-chloro-1-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-2-one
CID 168687333

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one?
The IUPAC name of 4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one (CID 168687334) is 4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one?
The canonical SMILES for 4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one is CC(C)c1nsc(N2CC(Cl)CC2=O)n1.
What is the InChIKey of 4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one?
The InChIKey is BKDTYQSGDFMVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12ClN3OS/c1-5(2)8-11-9(15-12-8)13-4-6(10)3-7(13)14/h5-6H,3-4H2,1-2H3.
What are the key properties of 4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one?
4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one has a molecular weight of 245.73 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-one is sourced from PubChem (CID 168687334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).