1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid

C11H15N3O3S — CID 168690491

IUPAC1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)Cc1nnc(N2CC(C(=O)O)CC2=O)s1
InChIInChI=1S/C11H15N3O3S/c1-6(2)3-8-12-13-11(18-8)14-5-7(10(16)17)4-9(14)15/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyIITMWLZLWGCJOV-UHFFFAOYSA-N
MW269.33 g/mol
LogP1.17
Rot. Bonds4

About 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid

1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168690491) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168690491
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid
SMILESCC(C)Cc1nnc(N2CC(C(=O)O)CC2=O)s1
InChIInChI=1S/C11H15N3O3S/c1-6(2)3-8-12-13-11(18-8)14-5-7(10(16)17)4-9(14)15/h6-7H,3-5H2,1-2H3,(H,16,17)
InChIKeyIITMWLZLWGCJOV-UHFFFAOYSA-N
XLogP1.17
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 168692984
S-[[1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666322
methyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168693081
4-(4-azatricyclo[4.3.1.13,8]undecane-4-carbonyl)-1-(5-ethyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 154564819
4-(3-hydroxyazetidine-1-carbonyl)-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 154821567
1-(2-ethylphenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 17120440
1-(5-methyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxamide
CID 168697095
1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]azetidine-3-carboxylic acid
CID 106262326
1-(2-fluorophenyl)-N-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxamide
CID 45492097
4-[5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carbonyl]piperazine-1-sulfonamide
CID 155509761
1-(5-benzyl-1,3,4-thiadiazol-2-yl)-4-[(2R,5S)-2,5-dimethylpyrrolidine-1-carbonyl]pyrrolidin-2-one
CID 155494838
4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 155497205

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid (CID 168690491) is 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid is CC(C)Cc1nnc(N2CC(C(=O)O)CC2=O)s1.
What is the InChIKey of 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is IITMWLZLWGCJOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-6(2)3-8-12-13-11(18-8)14-5-7(10(16)17)4-9(14)15/h6-7H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid?
1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 269.33 g/mol, XLogP of 1.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168690491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).