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

C7H9ClN4OS — CID 168509740

IUPAC1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1nnc(N2CC(CCl)CC2=O)s1
InChIInChI=1S/C7H9ClN4OS/c8-2-4-1-5(13)12(3-4)7-11-10-6(9)14-7/h4H,1-3H2,(H2,9,10)
InChIKeyIGTWGIMJEPUTOK-UHFFFAOYSA-N
MW232.70 g/mol
LogP0.71
Rot. Bonds2

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

1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 168509740) has the molecular formula C7H9ClN4OS and a molecular weight of 232.70 g/mol. Its IUPAC name is 1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(chloromethyl)pyrrolidin-2-one
PubChem CID168509740
Molecular FormulaC7H9ClN4OS
Molecular Weight232.70 g/mol
Exact Mass232.02
IUPAC Name1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(chloromethyl)pyrrolidin-2-one
SMILESNc1nnc(N2CC(CCl)CC2=O)s1
InChIInChI=1S/C7H9ClN4OS/c8-2-4-1-5(13)12(3-4)7-11-10-6(9)14-7/h4H,1-3H2,(H2,9,10)
InChIKeyIGTWGIMJEPUTOK-UHFFFAOYSA-N
XLogP0.71
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.70
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(chloromethyl)-1-(5-pyridin-4-yl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 168509727
ethyl 2-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-methyl-1,3-thiazole-4-carboxylate
CID 168507161
4-(chloromethyl)-1-(4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)pyrrolidin-2-one
CID 168509610
[1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673567
[1-(5-ethyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168672891
1-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662204
4-(chloromethyl)-1-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]pyrrolidin-2-one
CID 168509574
4-amino-1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 168699321
4-(chloromethyl)-1-(4-pyridin-3-yl-1,3-thiazol-2-yl)pyrrolidin-2-one
CID 168509594
1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662181
4-(chloromethyl)-1-(6-methoxy-1,3-benzothiazol-2-yl)pyrrolidin-2-one
CID 168507489
[1-(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168680883

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of 1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(chloromethyl)pyrrolidin-2-one (CID 168509740) is 1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(chloromethyl)pyrrolidin-2-one is Nc1nnc(N2CC(CCl)CC2=O)s1.
What is the InChIKey of 1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is IGTWGIMJEPUTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4OS/c8-2-4-1-5(13)12(3-4)7-11-10-6(9)14-7/h4H,1-3H2,(H2,9,10).
What are the key properties of 1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(chloromethyl)pyrrolidin-2-one?
1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 232.70 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1,3,4-thiadiazol-2-yl)-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 168509740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).