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

C9H9N3O4S2 — CID 43827197

IUPAC2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESCc1nnc(N2C(=O)CC(SCC(=O)O)C2=O)s1
InChIInChI=1S/C9H9N3O4S2/c1-4-10-11-9(18-4)12-6(13)2-5(8(12)16)17-3-7(14)15/h5H,2-3H2,1H3,(H,14,15)
InChIKeyBOSGXEBBNZSAQW-UHFFFAOYSA-N
MW287.32 g/mol
LogP0.30
Rot. Bonds4

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

2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (PubChem CID 43827197) has the molecular formula C9H9N3O4S2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
PubChem CID43827197
Molecular FormulaC9H9N3O4S2
Molecular Weight287.32 g/mol
Exact Mass287.00
IUPAC Name2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid
SMILESCc1nnc(N2C(=O)CC(SCC(=O)O)C2=O)s1
InChIInChI=1S/C9H9N3O4S2/c1-4-10-11-9(18-4)12-6(13)2-5(8(12)16)17-3-7(14)15/h5H,2-3H2,1H3,(H,14,15)
InChIKeyBOSGXEBBNZSAQW-UHFFFAOYSA-N
XLogP0.30
TPSA100.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 50.30
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]sulfanylacetic acid?
The IUPAC name of 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid (CID 43827197) is 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid.
What is the SMILES notation for 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
The canonical SMILES for 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid is Cc1nnc(N2C(=O)CC(SCC(=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]sulfanylacetic acid?
The InChIKey is BOSGXEBBNZSAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O4S2/c1-4-10-11-9(18-4)12-6(13)2-5(8(12)16)17-3-7(14)15/h5H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid?
2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylacetic acid has a molecular weight of 287.32 g/mol, XLogP of 0.30, 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]sulfanylacetic acid is sourced from PubChem (CID 43827197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).