2-[5-(aziridin-1-yl)-3-methyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(chloromethyl)-1,3,4-thiadiazole

C9H14ClN5OS — CID 88821264

IUPAC2-[5-(aziridin-1-yl)-3-methyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(chloromethyl)-1,3,4-thiadiazole
SMILESCN1CC(N2CC2)[N+]([O-])(c2nnc(CCl)s2)C1
InChIInChI=1S/C9H14ClN5OS/c1-13-5-8(14-2-3-14)15(16,6-13)9-12-11-7(4-10)17-9/h8H,2-6H2,1H3
InChIKeyKDVDZZRIBOVYRX-UHFFFAOYSA-N
MW275.77 g/mol
LogP0.63
Rot. Bonds3

About 2-[5-(aziridin-1-yl)-3-methyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(chloromethyl)-1,3,4-thiadiazole

2-[5-(aziridin-1-yl)-3-methyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(chloromethyl)-1,3,4-thiadiazole (PubChem CID 88821264) has the molecular formula C9H14ClN5OS and a molecular weight of 275.77 g/mol. Its IUPAC name is 2-[5-(aziridin-1-yl)-3-methyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(chloromethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[5-(aziridin-1-yl)-3-methyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(chloromethyl)-1,3,4-thiadiazole
PubChem CID88821264
Molecular FormulaC9H14ClN5OS
Molecular Weight275.77 g/mol
Exact Mass275.06
IUPAC Name2-[5-(aziridin-1-yl)-3-methyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(chloromethyl)-1,3,4-thiadiazole
SMILESCN1CC(N2CC2)[N+]([O-])(c2nnc(CCl)s2)C1
InChIInChI=1S/C9H14ClN5OS/c1-13-5-8(14-2-3-14)15(16,6-13)9-12-11-7(4-10)17-9/h8H,2-6H2,1H3
InChIKeyKDVDZZRIBOVYRX-UHFFFAOYSA-N
XLogP0.63
TPSA55.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.77
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[5-(Aziridin-1-yl)-3-ethyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 88821348

Frequently Asked Questions

What is the IUPAC name of 2-[5-(aziridin-1-yl)-3-methyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(chloromethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-[5-(aziridin-1-yl)-3-methyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(chloromethyl)-1,3,4-thiadiazole (CID 88821264) is 2-[5-(aziridin-1-yl)-3-methyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(chloromethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-[5-(aziridin-1-yl)-3-methyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(chloromethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-[5-(aziridin-1-yl)-3-methyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(chloromethyl)-1,3,4-thiadiazole is CN1CC(N2CC2)[N+]([O-])(c2nnc(CCl)s2)C1.
What is the InChIKey of 2-[5-(aziridin-1-yl)-3-methyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(chloromethyl)-1,3,4-thiadiazole?
The InChIKey is KDVDZZRIBOVYRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14ClN5OS/c1-13-5-8(14-2-3-14)15(16,6-13)9-12-11-7(4-10)17-9/h8H,2-6H2,1H3.
What are the key properties of 2-[5-(aziridin-1-yl)-3-methyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(chloromethyl)-1,3,4-thiadiazole?
2-[5-(aziridin-1-yl)-3-methyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(chloromethyl)-1,3,4-thiadiazole has a molecular weight of 275.77 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aziridin-1-yl)-3-methyl-1-oxidoimidazolidin-1-ium-1-yl]-5-(chloromethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 88821264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).