5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid

C12H11NO5S — CID 168710407

IUPAC5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2CC(S)CC2=O)c1
InChIInChI=1S/C12H11NO5S/c14-10-4-9(19)5-13(10)8-2-6(11(15)16)1-7(3-8)12(17)18/h1-3,9,19H,4-5H2,(H,15,16)(H,17,18)
InChIKeyHVSXTOKTMNIEAT-UHFFFAOYSA-N
MW281.29 g/mol
LogP1.12
Rot. Bonds3

About 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid

5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid (PubChem CID 168710407) has the molecular formula C12H11NO5S and a molecular weight of 281.29 g/mol. Its IUPAC name is 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
PubChem CID168710407
Molecular FormulaC12H11NO5S
Molecular Weight281.29 g/mol
Exact Mass281.04
IUPAC Name5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2CC(S)CC2=O)c1
InChIInChI=1S/C12H11NO5S/c14-10-4-9(19)5-13(10)8-2-6(11(15)16)1-7(3-8)12(17)18/h1-3,9,19H,4-5H2,(H,15,16)(H,17,18)
InChIKeyHVSXTOKTMNIEAT-UHFFFAOYSA-N
XLogP1.12
TPSA94.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-nitro-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168710412
5-(4-chloro-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168689651
5-(4-ethenyl-2-oxopyrrolidin-1-yl)benzene-1,3-dicarboxylic acid
CID 168686322
3-amino-4-methyl-5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168708761
1-[3,5-bis(hydroxymethyl)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168710420
1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710389
3-bromo-5-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoic acid
CID 168672004
2-methoxy-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoic acid
CID 168708541
3-amino-5-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]benzoic acid
CID 168506006
3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168509328
N,N-dimethyl-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzamide
CID 168708331
1-(4-aminophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709982

Frequently Asked Questions

What is the IUPAC name of 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid (CID 168710407) is 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2CC(S)CC2=O)c1.
What is the InChIKey of 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is HVSXTOKTMNIEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5S/c14-10-4-9(19)5-13(10)8-2-6(11(15)16)1-7(3-8)12(17)18/h1-3,9,19H,4-5H2,(H,15,16)(H,17,18).
What are the key properties of 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid?
5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 281.29 g/mol, XLogP of 1.12, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 168710407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).