2-(2,5-dioxopyrrolidin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetic acid

C8H9N5O4S — CID 19374139

IUPAC2-(2,5-dioxopyrrolidin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetic acid
SMILESCn1nnnc1SC(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C8H9N5O4S/c1-12-8(9-10-11-12)18-6(7(16)17)13-4(14)2-3-5(13)15/h6H,2-3H2,1H3,(H,16,17)
InChIKeyHFZFGAATLCXZPA-UHFFFAOYSA-N
MW271.26 g/mol
LogP-1.14
Rot. Bonds4

About 2-(2,5-dioxopyrrolidin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetic acid

2-(2,5-dioxopyrrolidin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetic acid (PubChem CID 19374139) has the molecular formula C8H9N5O4S and a molecular weight of 271.26 g/mol. Its IUPAC name is 2-(2,5-dioxopyrrolidin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetic acid.

Molecular Properties

Compound Name2-(2,5-dioxopyrrolidin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetic acid
PubChem CID19374139
Molecular FormulaC8H9N5O4S
Molecular Weight271.26 g/mol
Exact Mass271.04
IUPAC Name2-(2,5-dioxopyrrolidin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetic acid
SMILESCn1nnnc1SC(C(=O)O)N1C(=O)CCC1=O
InChIInChI=1S/C8H9N5O4S/c1-12-8(9-10-11-12)18-6(7(16)17)13-4(14)2-3-5(13)15/h6H,2-3H2,1H3,(H,16,17)
InChIKeyHFZFGAATLCXZPA-UHFFFAOYSA-N
XLogP-1.14
TPSA118.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.26
LogP ≤ 5-1.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dioxopyrrolidin-1-yl) 2-(1-methyltetrazol-5-yl)sulfanylacetate
CID 86184369
2-(2,5-Dioxopyrrolidin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetate
CID 19374138
1-[2-(1-Methyltetrazol-5-yl)sulfanylacetyl]pyrrolidin-2-one
CID 24234561
1-[2-(1-Methyltetrazol-5-yl)sulfanylethyl]pyrrolidine-2,5-dione
CID 35358067
2-[1-(1-Methyl-2,5-dioxopyrrolidin-3-yl)tetrazol-5-yl]sulfanylacetic acid
CID 65688502
Methyl 2-[5-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanyltetrazol-1-yl]acetate
CID 65931449
Methyl 2-[5-[2-(2,5-dioxopyrrolidin-1-yl)ethylsulfanyl]tetrazol-1-yl]acetate
CID 65931450
Methyl 2-[5-(1-methyl-2-oxopyrrolidin-3-yl)sulfanyltetrazol-1-yl]acetate
CID 65932023
Methyl 2-[5-(1-ethyl-2,5-dioxopyrrolidin-3-yl)sulfanyltetrazol-1-yl]acetate
CID 65932229
Methyl 2-[5-(1-cyclopropyl-2,5-dioxopyrrolidin-3-yl)sulfanyltetrazol-1-yl]acetate
CID 65932808
Methyl 2-[5-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanyltetrazol-1-yl]acetate
CID 65934172
Methyl 2-[5-(2,5-dioxo-1-propylpyrrolidin-3-yl)sulfanyltetrazol-1-yl]acetate
CID 65947283

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetic acid?
The IUPAC name of 2-(2,5-dioxopyrrolidin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetic acid (CID 19374139) is 2-(2,5-dioxopyrrolidin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetic acid.
What is the SMILES notation for 2-(2,5-dioxopyrrolidin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetic acid?
The canonical SMILES for 2-(2,5-dioxopyrrolidin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetic acid is Cn1nnnc1SC(C(=O)O)N1C(=O)CCC1=O.
What is the InChIKey of 2-(2,5-dioxopyrrolidin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetic acid?
The InChIKey is HFZFGAATLCXZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O4S/c1-12-8(9-10-11-12)18-6(7(16)17)13-4(14)2-3-5(13)15/h6H,2-3H2,1H3,(H,16,17).
What are the key properties of 2-(2,5-dioxopyrrolidin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetic acid?
2-(2,5-dioxopyrrolidin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetic acid has a molecular weight of 271.26 g/mol, XLogP of -1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxopyrrolidin-1-yl)-2-(1-methyltetrazol-5-yl)sulfanylacetic acid is sourced from PubChem (CID 19374139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).