3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid

C17H16N4O6S2 — CID 175481819

IUPAC3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Oc2cc(=O)n3nc(C4CCN(C(=O)O)C4)sc3n2)cc1
InChIInChI=1S/C17H16N4O6S2/c1-10-2-4-12(5-3-10)29(25,26)27-13-8-14(22)21-16(18-13)28-15(19-21)11-6-7-20(9-11)17(23)24/h2-5,8,11H,6-7,9H2,1H3,(H,23,24)
InChIKeyPRZDCPZHABABOZ-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.69
Rot. Bonds4

About 3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid

3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid (PubChem CID 175481819) has the molecular formula C17H16N4O6S2 and a molecular weight of 436.47 g/mol. Its IUPAC name is 3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
PubChem CID175481819
Molecular FormulaC17H16N4O6S2
Molecular Weight436.47 g/mol
Exact Mass436.05
IUPAC Name3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Oc2cc(=O)n3nc(C4CCN(C(=O)O)C4)sc3n2)cc1
InChIInChI=1S/C17H16N4O6S2/c1-10-2-4-12(5-3-10)29(25,26)27-13-8-14(22)21-16(18-13)28-15(19-21)11-6-7-20(9-11)17(23)24/h2-5,8,11H,6-7,9H2,1H3,(H,23,24)
InChIKeyPRZDCPZHABABOZ-UHFFFAOYSA-N
XLogP1.69
TPSA131.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-3-fluoro-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperidine-1-carboxylic acid
CID 174166780
(3S)-3-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 89159066
3-(4-methylphenyl)sulfonyloxypyrrolidine-1-carboxylic acid;2-methylpropane
CID 173127840
4-[1-(4-methylphenyl)sulfonyloxyethyl]piperidine-1-carboxylic acid
CID 175969153
4-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]piperidine-1-carboxylic acid
CID 134306947
tert-butyl 2,2-dimethyl-4-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-2-yl]piperazine-1-carboxylate
CID 170553860
3-(4,6-dimethylpyrimidin-2-yl)pyrrolidine-1-carboxylic acid
CID 91368528
4-amino-3-(4-methylphenyl)piperidine-1-carboxylic acid;4-methylbenzenesulfonic acid
CID 87627456
[1-(4-methylphenyl)sulfonyloxyisoquinolin-3-yl] 4-methylbenzenesulfonate
CID 135076488
(2-methoxyphenyl)-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)piperidin-1-yl]methanone
CID 110405253
4-[2-methyl-1-[2-[(4-methylphenyl)sulfonyloxymethyl]phenyl]propan-2-yl]piperidine-1-carboxylic acid
CID 175389009
(6-methyl-2-phenylpyrimidin-4-yl) 4-methylbenzenesulfonate
CID 132606617

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid (CID 175481819) is 3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid is Cc1ccc(S(=O)(=O)Oc2cc(=O)n3nc(C4CCN(C(=O)O)C4)sc3n2)cc1.
What is the InChIKey of 3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is PRZDCPZHABABOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O6S2/c1-10-2-4-12(5-3-10)29(25,26)27-13-8-14(22)21-16(18-13)28-15(19-21)11-6-7-20(9-11)17(23)24/h2-5,8,11H,6-7,9H2,1H3,(H,23,24).
What are the key properties of 3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid?
3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 436.47 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4-methylphenyl)sulfonyloxy-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 175481819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).