2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

C10H11N3O4S2 — CID 43827198

IUPAC2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCc1nnc(N2C(=O)CC(SC(C)C(=O)O)C2=O)s1
InChIInChI=1S/C10H11N3O4S2/c1-4(9(16)17)18-6-3-7(14)13(8(6)15)10-12-11-5(2)19-10/h4,6H,3H2,1-2H3,(H,16,17)
InChIKeyRXGACQZUZUPHJT-UHFFFAOYSA-N
MW301.35 g/mol
LogP0.68
Rot. Bonds4

About 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid

2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (PubChem CID 43827198) has the molecular formula C10H11N3O4S2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
PubChem CID43827198
Molecular FormulaC10H11N3O4S2
Molecular Weight301.35 g/mol
Exact Mass301.02
IUPAC Name2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid
SMILESCc1nnc(N2C(=O)CC(SC(C)C(=O)O)C2=O)s1
InChIInChI=1S/C10H11N3O4S2/c1-4(9(16)17)18-6-3-7(14)13(8(6)15)10-12-11-5(2)19-10/h4,6H,3H2,1-2H3,(H,16,17)
InChIKeyRXGACQZUZUPHJT-UHFFFAOYSA-N
XLogP0.68
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid (CID 43827198) is 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is Cc1nnc(N2C(=O)CC(SC(C)C(=O)O)C2=O)s1.
What is the InChIKey of 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
The InChIKey is RXGACQZUZUPHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S2/c1-4(9(16)17)18-6-3-7(14)13(8(6)15)10-12-11-5(2)19-10/h4,6H,3H2,1-2H3,(H,16,17).
What are the key properties of 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid?
2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid has a molecular weight of 301.35 g/mol, XLogP of 0.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoic acid is sourced from PubChem (CID 43827198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).