[1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2,5-dioxoimidazolidin-4-yl] propanoate

C13H18N4O4S — CID 21318289

IUPAC[1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2,5-dioxoimidazolidin-4-yl] propanoate
SMILESCCC(=O)OC1C(=O)N(c2nnc(C(C)(C)C)s2)C(=O)N1C
InChIInChI=1S/C13H18N4O4S/c1-6-7(18)21-9-8(19)17(12(20)16(9)5)11-15-14-10(22-11)13(2,3)4/h9H,6H2,1-5H3
InChIKeyUOLCXAWEIINHAI-UHFFFAOYSA-N
MW326.38 g/mol
LogP1.51
Rot. Bonds3

About [1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2,5-dioxoimidazolidin-4-yl] propanoate

[1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2,5-dioxoimidazolidin-4-yl] propanoate (PubChem CID 21318289) has the molecular formula C13H18N4O4S and a molecular weight of 326.38 g/mol. Its IUPAC name is [1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2,5-dioxoimidazolidin-4-yl] propanoate.

Molecular Properties

Compound Name[1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2,5-dioxoimidazolidin-4-yl] propanoate
PubChem CID21318289
Molecular FormulaC13H18N4O4S
Molecular Weight326.38 g/mol
Exact Mass326.10
IUPAC Name[1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2,5-dioxoimidazolidin-4-yl] propanoate
SMILESCCC(=O)OC1C(=O)N(c2nnc(C(C)(C)C)s2)C(=O)N1C
InChIInChI=1S/C13H18N4O4S/c1-6-7(18)21-9-8(19)17(12(20)16(9)5)11-15-14-10(22-11)13(2,3)4/h9H,6H2,1-5H3
InChIKeyUOLCXAWEIINHAI-UHFFFAOYSA-N
XLogP1.51
TPSA92.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2,5-dioxoimidazolidin-4-yl] propanoate?
The IUPAC name of [1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2,5-dioxoimidazolidin-4-yl] propanoate (CID 21318289) is [1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2,5-dioxoimidazolidin-4-yl] propanoate.
What is the SMILES notation for [1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2,5-dioxoimidazolidin-4-yl] propanoate?
The canonical SMILES for [1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2,5-dioxoimidazolidin-4-yl] propanoate is CCC(=O)OC1C(=O)N(c2nnc(C(C)(C)C)s2)C(=O)N1C.
What is the InChIKey of [1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2,5-dioxoimidazolidin-4-yl] propanoate?
The InChIKey is UOLCXAWEIINHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O4S/c1-6-7(18)21-9-8(19)17(12(20)16(9)5)11-15-14-10(22-11)13(2,3)4/h9H,6H2,1-5H3.
What are the key properties of [1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2,5-dioxoimidazolidin-4-yl] propanoate?
[1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2,5-dioxoimidazolidin-4-yl] propanoate has a molecular weight of 326.38 g/mol, XLogP of 1.51, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methyl-2,5-dioxoimidazolidin-4-yl] propanoate is sourced from PubChem (CID 21318289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).