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

C12H11ClN4OS — CID 168509727

IUPAC4-(chloromethyl)-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1nnc(-c2ccncc2)s1
InChIInChI=1S/C12H11ClN4OS/c13-6-8-5-10(18)17(7-8)12-16-15-11(19-12)9-1-3-14-4-2-9/h1-4,8H,5-7H2
InChIKeyXNEUOSIJBMLKGI-UHFFFAOYSA-N
MW294.77 g/mol
LogP2.19
Rot. Bonds3

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

4-(chloromethyl)-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one (PubChem CID 168509727) has the molecular formula C12H11ClN4OS and a molecular weight of 294.77 g/mol. Its IUPAC name is 4-(chloromethyl)-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
PubChem CID168509727
Molecular FormulaC12H11ClN4OS
Molecular Weight294.77 g/mol
Exact Mass294.03
IUPAC Name4-(chloromethyl)-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1c1nnc(-c2ccncc2)s1
InChIInChI=1S/C12H11ClN4OS/c13-6-8-5-10(18)17(7-8)12-16-15-11(19-12)9-1-3-14-4-2-9/h1-4,8H,5-7H2
InChIKeyXNEUOSIJBMLKGI-UHFFFAOYSA-N
XLogP2.19
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.77
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(chloromethyl)pyrrolidin-2-one
CID 168509740
[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl]methanesulfonyl fluoride
CID 168677915
4-(chloromethyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168509594
[1-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673489
4-(chloromethyl)-1-pyrimidin-4-ylpyrrolidin-2-one
CID 168509710
4-(chloromethyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168509574
4-(chloromethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168507489
S-[5-oxo-1-(5-phenyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707483
4-(chloromethyl)-1-(3,4-dichlorophenyl)pyrrolidin-2-one
CID 168508820
4-(chloromethyl)-1-(3-hydroxy-2-pyridinyl)pyrrolidin-2-one
CID 168509192
4-(chloromethyl)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidin-2-one
CID 168509610
4-(chloromethyl)-1-(2-chloro-6-methyl-3-pyridinyl)pyrrolidin-2-one
CID 168507873

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one (CID 168509727) is 4-(chloromethyl)-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one is O=C1CC(CCl)CN1c1nnc(-c2ccncc2)s1.
What is the InChIKey of 4-(chloromethyl)-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
The InChIKey is XNEUOSIJBMLKGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4OS/c13-6-8-5-10(18)17(7-8)12-16-15-11(19-12)9-1-3-14-4-2-9/h1-4,8H,5-7H2.
What are the key properties of 4-(chloromethyl)-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one?
4-(chloromethyl)-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one has a molecular weight of 294.77 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one is sourced from PubChem (CID 168509727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).